Sign In Join Free

Products Information

Clinafloxacin
Clinafloxacin ID: API-28718
CAS:105956-97-6
Supplier:APIchem

Get a quote


SMILES:Clc1c2n(C3CC3)cc(c(=O)c2cc(F)c1N1CC(N)CC1)C(=O)O	ChemMol.com
FORMULA: C17H17ClFN3O3
MASS: 365.7866
EXACT MASS: 365.0942473
INTERATOMIC DISTANCES

             Cl   1      F   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   F   2    3.5399     0.0000 
   O   3    4.3971     3.6625     0.0000 
   O   4    5.0315     6.1506     3.0000     0.0000 
   O   5    5.3283     5.3518     1.7320     1.7321     0.0000 
   N   6    2.0316     4.0693     3.0000     3.0000     3.4641     0.0000 
   N   7    2.0483     2.0483     4.6483     6.3149     6.0692     3.5302 
   N   8    3.4470     4.4253     7.1829     8.4378     8.4825     5.4515 
   C   9    1.7487     4.6484     4.0000     3.6056     4.3589     1.0000 
   C  10    2.3972     5.6014     4.8916     3.9664     5.0195     1.9318 
   C  11    1.4999     4.9310     4.8916     4.5747     5.3535     1.9318 
   C  12    1.7702     3.0693     2.6457     3.6055     3.6055     1.0000 
   C  13    2.8665     3.4288     6.2557     7.7063     7.6221     4.7697 
   C  14    1.8825     3.0449     5.4162     6.7190     6.7016     3.7711 
   C  15    3.4288     2.8665     6.1206     7.9323     7.6268     5.1246 
   C  16    3.0449     1.8825     5.1603     7.1319     6.7102     4.4613 
   C  17    1.7702     1.7702     3.6691     5.3622     5.0692     2.7087 
   C  18    3.0315     4.6528     2.6457     2.0000     2.6457     1.0000 
   C  19    1.0001     2.7151     3.5080     4.6204     4.6263     1.7603 
   C  20    2.6838     2.7152     1.7320     3.4641     2.9999     1.7320 
   C  21    3.6413     4.4272     1.7320     1.7321     1.7320     1.7320 
   C  22    2.7152     1.0000     3.0489     5.2641     4.6401     3.0693 
   C  23    3.5022     3.5302     1.0000     2.6458     2.0000     2.0000 
   C  24    3.0693     1.7701     2.0073     4.3908     3.6230     2.6903 
   C  25    4.6176     5.2622     2.0000     1.0001     1.0000     2.6457 
   H  26    1.1659     4.0979     3.8859     3.9616     4.4916     1.0312 
   H  27    2.8980     5.8997     4.7783     3.4992     4.6991     1.9768 
   H  28    2.7623     6.1137     5.5102     4.4470     5.5908     2.5500 
   H  29    1.8386     5.3663     5.5102     5.1079     5.9554     2.5501 
   H  30    0.9094     4.4181     4.7783     4.8472     5.4389     1.9768 
   H  31    2.4746     3.9506     6.3620     7.4806     7.5879     4.4877 
   H  32    1.2625     3.0849     5.0198     6.1476     6.2151     3.1778 
   H  33    1.9120     3.6598     5.8469     6.9136     7.0378     3.9209 
   H  34    3.8751     3.4547     6.7399     8.5081     8.2380     5.6594 
   H  35    3.9442     2.7791     6.2461     8.2472     7.8207     5.5289 
   H  36    3.6597     1.9121     5.4392     7.5843     7.0516     5.0035 
   H  37    3.0849     1.2626     4.6320     6.7606     6.2279     4.2377 
   H  38    3.3810     5.2631     3.1408     1.7732     2.8292     1.4158 
   H  39    3.6892     1.8858     1.7865     4.5015     3.5019     3.1811 
   H  40    4.0543     4.7280     7.6711     9.0250     9.0189     6.0472 
   H  41    3.3146     4.8014     7.3112     8.3458     8.5172     5.3458 
   H  42    5.6515     6.6685     3.3533     0.6200     1.8397     3.6200 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    2.5876     0.0000 
   C   9    3.6625     5.1407     0.0000 
   C  10    4.4311     5.5185     1.0000     0.0000 
   C  11    3.5460     4.5201     1.0000     1.0000     0.0000 
   C  12    2.7152     4.9178     1.7320     2.7320     2.3941     0.0000 
   C  13    1.6181     1.0000     4.6140     5.1476     4.1570     4.1230 
   C  14    1.0000     1.7821     3.6308     4.2167     3.2433     3.1546 
   C  15    1.6181     1.7820     5.1506     5.8084     4.8491     4.3330 
   C  16    1.0000     2.5876     4.6542     5.4310     4.5393     3.5812 
   C  17    1.0000     3.5202     3.0489     3.9400     3.1924     1.8001 
   C  18    4.4272     6.4455     1.7320     2.3941     2.7320     1.7320 
   C  19    1.7701     3.8767     2.0074     2.9089     2.2230     1.0416 
   C  20    3.0693     5.5205     2.6457     3.6326     3.3858     1.0000 
   C  21    4.6528     6.9163     2.6457     3.3858     3.6326     2.0000 
   C  22    1.7701     4.3526     3.6691     4.6362     4.0202     2.0693 
   C  23    4.0692     6.5040     3.0000     3.8982     3.8982     1.7320 
   C  24    2.7151     5.2961     3.5081     4.5081     4.0992     1.7761 
   C  25    5.6380     7.9159     3.4641     4.0576     4.4641     2.9999 
   H  26    3.0425     4.6018     0.6200     1.5038     1.0313     1.3659 
   H  27    4.8922     6.1138     1.2648     0.6200     1.5967     2.9046 
   H  28    4.8099     5.6287     1.5967     0.6200     1.2648     3.3214 
   H  29    3.8151     4.4161     1.5968     1.2648     0.6200     2.9878 
   H  30    2.9405     3.9595     1.2648     1.5967     0.6200     2.1649 
   H  31    1.9419     0.9751     4.1667     4.5708     3.5708     3.9973 
   H  32    1.1202     2.2972     3.0108     3.6121     2.6506     2.6269 
   H  33    1.6116     1.5351     3.6198     4.0701     3.0723     3.4405 
   H  34    2.1990     1.5350     5.6180     6.2158     5.2358     4.9033 
   H  35    2.0014     2.2972     5.6350     6.3383     5.3961     4.6799 
   H  36    1.6116     2.8881     5.2457     6.0401     5.1562     4.0893 
   H  37    1.1202     3.1853     4.5599     5.4084     4.5800     3.2978 
   H  38    4.9377     6.8265     1.8397     2.2456     2.8015     2.2901 
   H  39    3.2147     5.8019     4.0532     5.0508     4.6910     2.3300 
   H  40    3.0317     0.6200     5.7569     6.1375     5.1394     5.4803 
   H  41    2.8491     0.6200     4.9280     5.2038     4.2178     4.9171 
   H  42    6.9128     9.0561     4.2100     4.5229     5.1697     4.2100 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    1.0000     1.6181     0.0000 
   C  16    1.6180     1.6180     1.0000     0.0000 
   C  17    2.5876     1.7820     2.5876     1.7820     0.0000 
   C  18    5.7413     4.7464     6.0400     5.3126     3.5321     0.0000 
   C  19    3.0892     2.1140     3.3679     2.7169     1.0416     2.6799 
   C  20    4.6326     3.7403     4.6377     3.7506     2.0693     2.0000 
   C  21    6.1175     5.1543     6.2622     5.4282     3.6766     1.0000 
   C  22    3.3679     2.7169     3.0891     2.1140     1.0416     3.6766 
   C  23    5.6279     4.7220     5.6328     4.7315     3.0693     1.7320 
   C  24    4.3330     3.5812     4.1230     3.1546     1.8001     3.0416 
   C  25    7.1159     6.1542     7.2412     6.3863     4.6535     1.7320 
   H  26    4.0283     3.0372     4.5373     4.0347     2.4519     1.9850 
   H  27    5.7065     4.7560     6.3265     5.8898     4.3131     2.1649 
   H  28    5.3625     4.4820     6.0959     5.8039     4.4106     2.9878 
   H  29    4.1900     3.3561     4.9736     4.7835     3.6019     3.3214 
   H  30    3.5509     2.6261     4.2296     3.9294     2.6566     2.9046 
   H  31    0.8500     0.9751     1.8443     2.2990     2.7536     5.4845 
   H  32    1.6117     0.6200     2.1990     2.0014     1.5351     4.1629 
   H  33    1.1203     0.6201     2.0015     2.1990     2.2972     4.9174 
   H  34    1.1201     2.0014     0.6200     1.6117     3.1854     6.5940 
   H  35    1.6115     2.1989     0.6199     1.1202     2.8881     6.4071 
   H  36    2.0014     2.1989     1.1202     0.6200     2.2972     5.8192 
   H  37    2.1989     2.0014     1.6116     0.6200     1.5351     5.0207 
   H  38    6.1768     5.1770     6.5382     5.8513     4.0793     0.6201 
   H  39    4.8217     4.1258     4.5176     3.5252     2.3593     3.3912 
   H  40    1.4157     2.3266     1.9172     2.8491     4.0025     7.0376 
   H  41    1.4158     1.9172     2.3266     3.0317     3.6991     6.3457 
   H  42    8.3188     7.3334     8.5289     7.7141     5.9517     2.6200 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7760     0.0000 
   C  21    3.0415     1.7320     0.0000 
   C  22    1.8000     1.8001     3.5321     0.0000 
   C  23    2.6902     1.0000     1.0000     2.7087     0.0000 
   C  24    2.0693     1.0417     2.6799     1.0416     1.7603     0.0000 
   C  25    4.0415     2.6457     1.0000     4.4240     1.7320     3.4922 
   H  26    1.4128     2.3547     2.7603     3.1375     2.9020     3.0999 
   H  27    3.2715     3.7074     3.1614     4.9124     3.8110     4.6569 
   H  28    3.4013     4.2409     3.9850     5.1668     4.5176     5.0948 
   H  29    2.7002     3.9850     4.2409     4.4962     4.5177     4.6561 
   H  30    1.7554     3.1614     3.7074     3.5477     3.8110     3.7504 
   H  31    2.9629     4.6644     5.9881     3.6880     5.6300     4.5537 
   H  32    1.5903     3.3067     4.6221     2.5608     4.2621     3.2978 
   H  33    2.4115     4.1362     5.4270     3.2814     5.0907     4.0893 
   H  34    3.9145     5.2448     6.8518     3.7090     6.2418     4.7430 
   H  35    3.7702     4.8699     6.5472     3.1987     5.8479     4.2392 
   H  36    3.2813     4.1521     5.8635     2.4116     5.1057     3.4405 
   H  37    2.5608     3.3228     5.0371     1.5903     4.2766     2.6269 
   H  38    3.1710     2.6200     1.4158     4.2811     2.2901     3.6616 
   H  39    2.6892     1.4559     2.8620     1.4558     1.8710     0.6199 
   H  40    4.4390     6.0382     7.4803     4.7658     7.0300     5.7447 
   H  41    3.8914     5.6098     6.8964     4.6129     6.5697     5.4984 
   H  42    5.2310     4.0130     2.2901     5.8082     3.1408     4.9002 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    3.6737     0.0000 
   H  27    3.7113     1.8684     0.0000 
   H  28    4.6156     2.0337     0.9499     0.0000 
   H  29    5.0512     1.6371     1.8798     1.2153     0.0000 
   H  30    4.6123     0.9473     2.1652     1.8797     0.9498     0.0000 
   H  31    6.9855     3.6270     5.1587     4.7150     3.5125     2.9973 
   H  32    5.6209     2.4184     4.1427     3.9018     2.8118     2.0308 
   H  33    6.4234     3.0697     4.6462     4.2552     3.0733     2.4811 
   H  34    7.8358     5.0139     6.7574     6.4591     5.2991     4.6218 
   H  35    7.5065     5.0165     6.8375     6.6518     5.5507     4.7763 
   H  36    6.7977     4.6278     6.4892     6.4206     5.4034     4.5477 
   H  37    5.9683     3.9505     5.8188     5.8337     4.8965     3.9928 
   H  38    1.8397     2.2511     1.8716     2.7827     3.3397     3.0949 
   H  39    3.5457     3.6797     5.1579     5.6481     5.2574     4.3604 
   H  40    8.4802     5.2130     6.7335     6.2409     5.0269     4.5793 
   H  41    7.8900     4.4311     5.8129     5.2553     4.0409     3.6979 
   H  42    1.4158     4.5784     4.0264     4.9762     5.6906     5.4578 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.3728     0.0000 
   H  33    0.5671     0.8297     0.0000 
   H  34    1.9265     2.6163     2.2381     0.0000 
   H  35    2.4599     2.7508     2.6163     0.8297     0.0000 
   H  36    2.7733     2.6163     2.7509     1.6170     0.8704     0.0000 
   H  37    2.8072     2.2381     2.6163     2.2129     1.6169     0.8297 
   H  38    5.8553     4.5758     5.2914     7.0752     6.9318     6.3751 
   H  39    5.1009     3.8809     4.6565     5.1349     4.5626     3.7243 
   H  40    1.5903     2.8774     2.1434     1.4801     2.3077     3.0317 
   H  41    0.9500     2.3076     1.4801     2.1434     2.8774     3.4011 
   H  42    8.0998     6.7647     7.5327     9.1089     8.8317     8.1535 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    5.5878     0.0000 
   H  39    2.9503     4.0042     0.0000 
   H  40    3.4669     7.4300     6.2216     0.0000 
   H  41    3.5992     6.6799     6.0383     1.0739     0.0000 
   H  42    7.3269     2.3715     4.9602     9.6421     8.9657     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0793699121
   F   2   -0.2034781593
   O   3   -0.2862878052
   O   4   -0.4770070440
   O   5   -0.2449413149
   N   6   -0.3414227330
   N   7   -0.3249750909
   N   8   -0.3258721241
   C   9    0.0347298600
   C  10   -0.0302309080
   C  11   -0.0302309080
   C  12    0.0735319616
   C  13    0.0220845389
   C  14    0.0275468139
   C  15   -0.0204969054
   C  16    0.0138164562
   C  17    0.0860037771
   C  18    0.0231674616
   C  19    0.0888599423
   C  20    0.0502612962
   C  21    0.1220117697
   C  22    0.1465381541
   C  23    0.2034942873
   C  24   -0.0117006021
   C  25    0.3419787480
   H  26    0.0527616699
   H  27    0.0285775779
   H  28    0.0285775779
   H  29    0.0285775779
   H  30    0.0285775779
   H  31    0.0474044525
   H  32    0.0478894009
   H  33    0.0478894009
   H  34    0.0295805602
   H  35    0.0295805602
   H  36    0.0464113160
   H  37    0.0464113160
   H  38    0.0818523324
   H  39    0.0654473299
   H  40    0.1185197680
   H  41    0.1185197680
   H  42    0.2954102538


BOND ANGLES
  25    4   42   C2   O3   HO    120.000
   9    6   12   C3  Nar  Car    120.001
   9    6   18   C3  Nar  Car    120.001
  12    6   18  Car  Nar  Car    119.999
  14    7   16   C3  Npl   C3    107.999
  14    7   17   C3  Npl  Car    125.998
  16    7   17   C3  Npl  Car    126.002
  13    8   40   C3   N3   HC    120.001
  13    8   41   C3   N3   HC    119.998
  40    8   41   HC   N3   HC    120.000
   6    9   10  Nar   C3   C3    149.999
   6    9   11  Nar   C3   C3    149.999
   6    9   26  Nar   C3   HC     74.998
  10    9   11   C3   C3   C3     60.001
  10    9   26   C3   C3   HC    135.003
  11    9   26   C3   C3   HC     75.002
   9   10   11   C3   C3   C3     59.999
   9   10   27   C3   C3   HC    100.005
   9   10   28   C3   C3   HC    159.993
  11   10   27   C3   C3   HC    160.004
  11   10   28   C3   C3   HC     99.994
  27   10   28   HC   C3   HC    100.002
   9   11   10   C3   C3   C3     59.999
   9   11   29   C3   C3   HC    160.002
   9   11   30   C3   C3   HC    100.005
  10   11   29   C3   C3   HC    100.003
  10   11   30   C3   C3   HC    160.004
  29   11   30   HC   C3   HC     99.993
   6   12   19  Nar  Car  Car    119.120
   6   12   20  Nar  Car  Car    120.001
  19   12   20  Car  Car  Car    120.879
   8   13   14   N3   C3   C3    126.000
   8   13   15   N3   C3   C3    126.002
   8   13   31   N3   C3   HC     63.002
  14   13   15   C3   C3   C3    107.998
  14   13   31   C3   C3   HC     62.998
  15   13   31   C3   C3   HC    170.996
   7   14   13  Npl   C3   C3    108.001
   7   14   32  Npl   C3   HC     84.008
   7   14   33  Npl   C3   HC    167.999
  13   14   32   C3   C3   HC    167.991
  13   14   33   C3   C3   HC     84.001
  32   14   33   HC   C3   HC     83.991
  13   15   16   C3   C3   C3    108.000
  13   15   34   C3   C3   HC     83.996
  13   15   35   C3   C3   HC    167.997
  16   15   34   C3   C3   HC    168.005
  16   15   35   C3   C3   HC     84.003
  34   15   35   HC   C3   HC     84.002
   7   16   15  Npl   C3   C3    108.003
   7   16   36  Npl   C3   HC    167.999
   7   16   37  Npl   C3   HC     84.001
  15   16   36   C3   C3   HC     83.998
  15   16   37   C3   C3   HC    167.997
  36   16   37   HC   C3   HC     83.999
   7   17   19  Npl  Car  Car    120.223
   7   17   22  Npl  Car  Car    120.219
  19   17   22  Car  Car  Car    119.558
   6   18   21  Nar  Car  Car    120.001
   6   18   38  Nar  Car   HC    120.002
  21   18   38  Car  Car   HC    119.997
   1   19   12   Cl  Car  Car    120.214
   1   19   17   Cl  Car  Car    120.223
  12   19   17  Car  Car  Car    119.563
  12   20   23  Car  Car  Car    120.001
  12   20   24  Car  Car  Car    120.884
  23   20   24  Car  Car  Car    119.116
  18   21   23  Car  Car  Car    120.001
  18   21   25  Car  Car   C2    120.001
  23   21   25  Car  Car   C2    119.999
   2   22   17    F  Car  Car    120.224
   2   22   24    F  Car  Car    120.213
  17   22   24  Car  Car  Car    119.563
   3   23   20   O2  Car  Car    120.001
   3   23   21   O2  Car  Car    120.001
  20   23   21  Car  Car  Car    119.999
  20   24   22  Car  Car  Car    119.554
  20   24   39  Car  Car   HC    120.218
  22   24   39  Car  Car   HC    120.228
   4   25    5   O3   C2   O2    119.998
   4   25   21   O3   C2  Car    120.001
   5   25   21   O2   C2  Car    120.001


TORSION ANGLES
  42    4   25    5      0.026
  42    4   25   21    179.974
  12    6    9   10    179.974
  12    6    9   11      0.026
  12    6    9   26      0.026
  18    6    9   10      0.026
  18    6    9   11    179.974
  18    6    9   26    179.974
   9    6   12   19      0.026
   9    6   12   20    179.974
  18    6   12   19    179.974
  18    6   12   20      0.026
   9    6   18   21    179.974
   9    6   18   38      0.026
  12    6   18   21      0.026
  12    6   18   38    179.974
  16    7   14   13      0.026
  16    7   14   32    179.974
  16    7   14   33    179.974
  17    7   14   13    179.974
  17    7   14   32      0.026
  17    7   14   33      0.026
  14    7   16   15      0.026
  14    7   16   36    179.974
  14    7   16   37    179.974
  17    7   16   15    179.974
  17    7   16   36      0.026
  17    7   16   37      0.026
  14    7   17   19      0.026
  14    7   17   22    179.974
  16    7   17   19    179.974
  16    7   17   22      0.026
  40    8   13   14    179.974
  40    8   13   15      0.026
  40    8   13   31    179.974
  41    8   13   14      0.026
  41    8   13   15    179.974
  41    8   13   31      0.026
   6    9   10   11    179.974
   6    9   10   27      0.026
   6    9   10   28    179.974
  11    9   10   11      0.026
  11    9   10   27    179.974
  11    9   10   28      0.026
  26    9   10   11      0.026
  26    9   10   27    179.974
  26    9   10   28      0.026
   6    9   11   10    179.974
   6    9   11   29    179.974
   6    9   11   30      0.026
  10    9   11   10      0.026
  10    9   11   29      0.026
  10    9   11   30    179.974
  26    9   11   10    179.974
  26    9   11   29    179.974
  26    9   11   30      0.026
   9   10   11    9      0.026
   9   10   11   29    179.974
   9   10   11   30      0.026
  27   10   11    9      0.026
  27   10   11   29    179.974
  27   10   11   30      0.026
  28   10   11    9    179.974
  28   10   11   29      0.026
  28   10   11   30    179.974
   6   12   19    1      0.026
   6   12   19   17    179.974
  20   12   19    1    179.974
  20   12   19   17      0.026
   6   12   20   23      0.026
   6   12   20   24    179.974
  19   12   20   23    179.974
  19   12   20   24      0.026
   8   13   14    7    179.974
   8   13   14   32      0.026
   8   13   14   33      0.026
  15   13   14    7      0.026
  15   13   14   32    179.974
  15   13   14   33    179.974
  31   13   14    7    179.974
  31   13   14   32      0.026
  31   13   14   33      0.026
   8   13   15   16    179.974
   8   13   15   34      0.026
   8   13   15   35      0.026
  14   13   15   16      0.026
  14   13   15   34    179.974
  14   13   15   35    179.974
  31   13   15   16      0.026
  31   13   15   34    179.974
  31   13   15   35    179.974
  13   15   16    7      0.026
  13   15   16   36    179.974
  13   15   16   37    179.974
  34   15   16    7    179.974
  34   15   16   36      0.026
  34   15   16   37      0.026
  35   15   16    7    179.974
  35   15   16   36      0.026
  35   15   16   37      0.026
   7   17   19    1      0.026
   7   17   19   12    179.974
  22   17   19    1    179.974
  22   17   19   12      0.026
   7   17   22    2      0.026
   7   17   22   24    179.974
  19   17   22    2    179.974
  19   17   22   24      0.026
   6   18   21   23      0.026
   6   18   21   25    179.974
  38   18   21   23    179.974
  38   18   21   25      0.026
  12   20   23    3    179.974
  12   20   23   21      0.026
  24   20   23    3      0.026
  24   20   23   21    179.974
  12   20   24   22      0.026
  12   20   24   39    179.974
  23   20   24   22    179.974
  23   20   24   39      0.026
  18   21   23    3    179.974
  18   21   23   20      0.026
  25   21   23    3      0.026
  25   21   23   20    179.974
  18   21   25    4      0.026
  18   21   25    5    179.974
  23   21   25    4    179.974
  23   21   25    5      0.026
   2   22   24   20    179.974
   2   22   24   39      0.026
  17   22   24   20      0.026
  17   22   24   39    179.974


CHIRAL ATOMS
  17   22   24   39    179.974