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Osalmid
Osalmid ID: API-40395
CAS:526-18-1
Supplier:APIchem

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SMILES:Oc1c(C(=O)Nc2ccc(O)cc2)cccc1	ChemMol.com
FORMULA: C13H11NO3
MASS: 229.2313
EXACT MASS: 229.0738932
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   O   3    6.0828     4.3589     0.0000 
   N   4    3.0000     1.7320     4.0000     0.0000 
   C   5    1.7321     1.7320     5.5678     1.7320     0.0000 
   C   6    3.6056     2.0000     3.0000     1.0000     2.6457     0.0000 
   C   7    2.0000     1.0000     4.5826     1.0000     1.0000     1.7320 
   C   8    1.0001     2.0000     6.2450     2.6457     1.0000     3.4641 
   C   9    2.6458     2.6457     6.0000     2.0000     1.0000     3.0000 
   C  10    4.5826     2.9999     2.6457     1.7320     3.4641     1.0000 
   C  11    3.4641     1.7320     2.6457     1.7320     3.0000     1.0000 
   C  12    1.7321     3.0000     7.2111     3.4641     1.7320     4.3589 
   C  13    5.2915     3.6055     1.7320     2.6457     4.3589     1.7320 
   C  14    4.3589     2.6457     1.7320     2.6457     4.0000     1.7320 
   C  15    3.0000     3.4641     7.0000     3.0000     1.7320     4.0000 
   C  16    5.1962     3.4641     1.0000     3.0000     4.5826     2.0000 
   C  17    2.6458     3.6055     7.5498     3.6055     2.0000     4.5826 
   H  18    3.3533     2.2901     4.3433     0.6201     1.8397     1.4158 
   H  19    3.1409     2.8292     5.7153     1.7733     1.4158     2.7431 
   H  20    4.8213     3.3533     3.1408     1.8397     3.5192     1.4158 
   H  21    2.9435     1.2346     3.1408     1.8397     2.7431     1.4158 
   H  22    1.8397     3.3533     7.6540     4.0130     2.2901     4.8708 
   H  23    5.8809     4.2100     1.8397     3.1408     4.8708     2.2901 
   H  24    4.4726     2.8292     1.8397     3.1408     4.3433     2.2901 
   H  25    3.6201     4.0130     7.3297     3.3533     2.2901     4.3433 
   H  26    3.1408     4.2100     8.1660     4.2100     2.6200     5.1927 
   H  27    0.6200     2.2901     6.6018     3.6200     2.2901     4.2100 
   H  28    6.6019     4.8708     0.6201     4.3433     5.9770     3.3533 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7320     1.7320     0.0000 
   C  10    2.6457     4.3589     3.6055     0.0000 
   C  11    2.0000     3.6055     3.6055     1.7320     0.0000 
   C  12    2.6457     1.0000     2.0000     5.1961     4.5826     0.0000 
   C  13    3.4641     5.1961     4.5826     1.0000     2.0000     6.0827 
   C  14    3.0000     4.5826     4.5826     2.0000     1.0000     5.5678 
   C  15    2.6457     2.0000     1.0000     4.5826     4.5826     1.7320 
   C  16    3.6055     5.2915     5.0000     1.7320     1.7320     6.2450 
   C  17    3.0000     1.7320     1.7320     5.2915     5.0000     1.0000 
   H  18    1.4158     2.8292     1.7733     1.8397     2.2901     3.5192 
   H  19    1.8397     2.2901     0.6201     3.2069     3.4849     2.6200 
   H  20    2.8292     4.4726     3.4849     0.6201     2.2901     5.2330 
   H  21    1.7733     3.2069     3.4849     2.2901     0.6201     4.2029 
   H  22    3.1408     1.4158     2.6200     5.7415     5.0104     0.6201 
   H  23    4.0130     5.7415     5.0104     1.4158     2.6200     6.6018 
   H  24    3.3533     4.8212     5.0104     2.6200     1.4158     5.8193 
   H  25    3.1408     2.6200     1.4158     4.8212     5.0104     2.2901 
   H  26    3.6200     2.2901     2.2901     5.8808     5.6200     1.4158 
   H  27    2.6200     1.4158     3.1408     5.1927     4.0130     1.8397 
   H  28    5.0104     6.7056     6.3328     2.8292     3.1408     7.6540 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    5.5678     5.5678     0.0000 
   C  16    1.0000     1.0000     6.0000     0.0000 
   C  17    6.2450     6.0000     1.0000     6.5574     0.0000 
   H  18    2.8292     3.1408     2.7431     3.3533     3.4849     0.0000 
   H  19    4.2029     4.4187     1.4158     4.7206     2.2901     1.3800 
   H  20    1.4158     2.6200     4.4187     2.2901     5.2100     1.7320 
   H  21    2.6200     1.4158     4.4187     2.2901     4.7206     2.4523 
   H  22    6.6018     5.9770     2.2901     6.7056     1.4158     4.1078 
   H  23    0.6201     2.2901     5.9770     1.4158     6.7056     3.2380 
   H  24    2.2901     0.6201     5.9770     1.4158     6.3328     3.6740 
   H  25    5.8193     5.9770     0.6201     6.3328     1.4158     3.0000 
   H  26    6.8428     6.6200     1.4158     7.1725     0.6200     4.0601 
   H  27    5.8808     4.8708     3.3533     5.7415     2.8292     3.9666 
   H  28    1.8397     2.2901     7.3297     1.4158     7.9350     4.6200 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.0074     0.0000 
   H  21    3.4725     2.8060     0.0000 
   H  22    3.2401     5.8081     4.5826     0.0000 
   H  23    4.5826     1.6200     3.2401     7.1371     0.0000 
   H  24    4.9004     3.2401     1.6200     6.1810     2.8060     0.0000 
   H  25    1.6200     4.5826     4.9004     2.8060     6.1810     6.4201 
   H  26    2.8059     5.7745     5.3371     1.6200     7.2920     6.9508 
   H  27    3.6740     5.4400     3.4641     1.7320     6.4759     4.9340 
   H  28    6.0000     3.2380     3.6740     8.1202     1.7320     2.4523 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    1.6200     0.0000 
   H  27    3.9666     3.2380     0.0000 
   H  28    7.6200     8.5460     7.1371     0.0000 



ATOMIC CHARGES
   O   1   -0.5060091331
   O   2   -0.2697236590
   O   3   -0.5067674716
   N   4   -0.2814004012
   C   5    0.0783382646
   C   6    0.0338974695
   C   7    0.2517793589
   C   8    0.1289560386
   C   9   -0.0460884935
   C  10   -0.0370228900
   C  11   -0.0370228900
   C  12   -0.0194213508
   C  13   -0.0184289573
   C  14   -0.0184289573
   C  15   -0.0608172296
   C  16    0.1169768945
   C  17   -0.0582704640
   H  18    0.1551346061
   H  19    0.0626191799
   H  20    0.0637182860
   H  21    0.0637182860
   H  22    0.0654148623
   H  23    0.0654515255
   H  24    0.0654515255
   H  25    0.0617806260
   H  26    0.0618711925
   H  27    0.2921621525
   H  28    0.2921316289


BOND ANGLES
   8    1   27  Car   O3   HO    120.000
  16    3   28  Car   O3   HO    119.997
   6    4    7  Car  Nam   C2    120.001
   6    4   18  Car  Nam   HC    119.997
   7    4   18   C2  Nam   HC    120.002
   7    5    8   C2  Car  Car    120.001
   7    5    9   C2  Car  Car    120.001
   8    5    9  Car  Car  Car    119.999
   4    6   10  Nam  Car  Car    120.001
   4    6   11  Nam  Car  Car    120.001
  10    6   11  Car  Car  Car    119.999
   2    7    4   O2   C2  Nam    119.999
   2    7    5   O2   C2  Car    120.001
   4    7    5  Nam   C2  Car    120.001
   1    8    5   O3  Car  Car    120.001
   1    8   12   O3  Car  Car    119.998
   5    8   12  Car  Car  Car    120.001
   5    9   15  Car  Car  Car    120.001
   5    9   19  Car  Car   HC    120.002
  15    9   19  Car  Car   HC    119.997
   6   10   13  Car  Car  Car    120.001
   6   10   20  Car  Car   HC    120.002
  13   10   20  Car  Car   HC    119.997
   6   11   14  Car  Car  Car    120.001
   6   11   21  Car  Car   HC    120.002
  14   11   21  Car  Car   HC    119.997
   8   12   17  Car  Car  Car    120.001
   8   12   22  Car  Car   HC    119.997
  17   12   22  Car  Car   HC    120.002
  10   13   16  Car  Car  Car    120.001
  10   13   23  Car  Car   HC    119.997
  16   13   23  Car  Car   HC    120.002
  11   14   16  Car  Car  Car    120.001
  11   14   24  Car  Car   HC    119.997
  16   14   24  Car  Car   HC    120.002
   9   15   17  Car  Car  Car    120.001
   9   15   25  Car  Car   HC    119.997
  17   15   25  Car  Car   HC    120.002
   3   16   13   O3  Car  Car    120.001
   3   16   14   O3  Car  Car    120.001
  13   16   14  Car  Car  Car    119.999
  12   17   15  Car  Car  Car    119.999
  12   17   26  Car  Car   HC    120.001
  15   17   26  Car  Car   HC    120.001


TORSION ANGLES
  27    1    8    5    179.974
  27    1    8   12      0.026
  28    3   16   13      0.026
  28    3   16   14    179.974
   7    4    6   10    179.974
   7    4    6   11      0.026
  18    4    6   10      0.026
  18    4    6   11    179.974
   6    4    7    2      0.026
   6    4    7    5    179.974
  18    4    7    2    179.974
  18    4    7    5      0.026
   8    5    7    2      0.026
   8    5    7    4    179.974
   9    5    7    2    179.974
   9    5    7    4      0.026
   7    5    8    1      0.026
   7    5    8   12    179.974
   9    5    8    1    179.974
   9    5    8   12      0.026
   7    5    9   15    179.974
   7    5    9   19      0.026
   8    5    9   15      0.026
   8    5    9   19    179.974
   4    6   10   13    179.974
   4    6   10   20      0.026
  11    6   10   13      0.026
  11    6   10   20    179.974
   4    6   11   14    179.974
   4    6   11   21      0.026
  10    6   11   14      0.026
  10    6   11   21    179.974
   1    8   12   17    179.974
   1    8   12   22      0.026
   5    8   12   17      0.026
   5    8   12   22    179.974
   5    9   15   17      0.026
   5    9   15   25    179.974
  19    9   15   17    179.974
  19    9   15   25      0.026
   6   10   13   16      0.026
   6   10   13   23    179.974
  20   10   13   16    179.974
  20   10   13   23      0.026
   6   11   14   16      0.026
   6   11   14   24    179.974
  21   11   14   16    179.974
  21   11   14   24      0.026
   8   12   17   15      0.026
   8   12   17   26    179.974
  22   12   17   15    179.974
  22   12   17   26      0.026
  10   13   16    3    179.974
  10   13   16   14      0.026
  23   13   16    3      0.026
  23   13   16   14    179.974
  11   14   16    3    179.974
  11   14   16   13      0.026
  24   14   16    3      0.026
  24   14   16   13    179.974
   9   15   17   12      0.026
   9   15   17   26    179.974
  25   15   17   12    179.974
  25   15   17   26      0.026