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Bufexamac
Bufexamac ID: API-45751
CAS:2438-72-4
Supplier:APIchem

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SMILES:O(CCCC)c1ccc(CC(=O)NO)cc1	ChemMol.com
FORMULA: C12H17NO3
MASS: 223.2683
EXACT MASS: 223.1208434
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3589     0.0000 
   O   3    6.2450     2.0000     0.0000 
   N   4    5.5678     1.7320     1.0000     0.0000 
   C   5    1.7320     6.0828     7.9373     7.2111     0.0000 
   C   6    2.6457     6.9282     8.7178     7.9373     1.0000     0.0000 
   C   7    1.0000     5.1962     7.0000     6.2450     1.0000     1.7320 
   C   8    3.0000     2.0000     3.4641     2.6458     4.5826     5.2915 
   C   9    1.0000     3.4641     5.2915     4.5826     2.6457     3.4641 
   C  10    3.4641     7.8102     9.6437     8.8882     1.7320     1.0000 
   C  11    4.0000     1.7321     2.6458     1.7321     5.5678     6.2450 
   C  12    2.6458     1.7320     3.6055     3.0000     4.3589     5.1962 
   C  13    2.6457     3.0000     4.3589     3.4641     4.0000     4.5826 
   C  14    1.7321     2.6457     4.5826     4.0000     3.4641     4.3589 
   C  15    1.7320     3.6056     5.1962     4.3589     3.0000     3.6055 
   C  16    4.5826     1.0000     1.7320     1.0000     6.2450     7.0000 
   H  17    2.1828     6.5338     8.4274     7.7334     0.6200     1.0813 
   H  18    1.4155     5.7469     7.6548     6.9829     0.6200     1.5968 
   H  19    2.4059     6.5469     8.2784     7.4664     1.0812     0.6200 
   H  20    3.1512     7.3422     9.0740     8.2567     1.5968     0.6200 
   H  21    1.0812     4.8211     6.5507     5.7557     1.5967     2.1829 
   H  22    1.5968     5.6149     7.3456     6.5416     1.0812     1.4155 
   H  23    3.8121     8.1043     9.8833     9.0888     2.1114     1.1766 
   H  24    4.0130     8.3704    10.2247     9.4829     2.2901     1.6200 
   H  25    3.1995     7.5557     9.4387     8.7271     1.5200     1.1766 
   H  26    4.5875     2.0295     2.4059     1.4156     6.1177     6.7558 
   H  27    3.9399     2.3451     3.1512     2.1829     5.3983     5.9981 
   H  28    3.1408     1.2347     3.2069     2.7431     4.8708     5.7415 
   H  29    3.1407     3.3533     4.4726     3.5192     4.3433     4.8212 
   H  30    1.8397     2.8292     4.8212     4.3433     3.5192     4.4726 
   H  31    1.8396     4.2100     5.7415     4.8708     2.7431     3.2069 
   H  32    5.8193     2.2901     1.4158     0.6201     7.4070     8.0774 
   H  33    6.8428     2.6200     0.6200     1.4158     8.5255     9.2900 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.6055     0.0000 
   C   9    1.7320     2.0000     0.0000 
   C  10    2.6457     6.2450     4.3589     0.0000 
   C  11    4.5826     1.0000     3.0000     7.2111     0.0000 
   C  12    3.4641     1.0001     1.7321     6.0828     1.7321     0.0000 
   C  13    3.0000     1.0000     1.7320     5.5678     1.7320     1.7321 
   C  14    2.6458     1.7321     1.0001     5.1962     2.6458     1.0000 
   C  15    2.0000     1.7320     1.0000     4.5826     2.6457     2.0000 
   C  16    5.2915     1.7321     3.6056     7.9373     1.0001     2.0000 
   H  17    1.5967     5.1245     3.1512     1.4156     6.1176     4.8281 
   H  18    1.0812     4.3997     2.4059     2.1829     5.3983     4.0506 
   H  19    1.4155     4.8262     3.1021     1.5967     5.7556     4.8211 
   H  20    2.1829     5.6193     3.8917     1.0812     6.5415     5.6149 
   H  21    0.6200     3.1102     1.4155     3.1512     4.0630     3.1022 
   H  22    0.6200     3.8982     2.1829     2.4059     4.8385     3.8918 
   H  23    2.9083     6.4445     4.6402     0.6200     7.3846     6.3723 
   H  24    3.2380     6.8428     4.9340     0.6200     7.8144     6.6486 
   H  25    2.5121     6.1022     4.1517     0.6200     7.0878     5.8449 
   H  26    5.1245     1.5967     3.5889     7.7334     0.6200     2.3451 
   H  27    4.3997     1.0812     2.9560     6.9829     0.6199     2.0295 
   H  28    4.0130     1.4158     2.2901     6.6018     1.8397     0.6200 
   H  29    3.3533     1.4157     2.2900     5.8193     1.8396     2.2901 
   H  30    2.8292     2.2901     1.4158     5.2330     3.1408     1.4158 
   H  31    1.7732     2.2900     1.4157     4.2029     3.1407     2.6200 
   H  32    6.4222     2.8292     4.8212     9.0479     1.8397     3.3533 
   H  33    7.5792     4.0131     5.8809    10.2247     3.1408     4.2100 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.0000     1.7321     0.0000 
   C  16    2.6458     3.0000     3.4641     0.0000 
   H  17    4.5875     3.8917     3.5889     6.7558     0.0000 
   H  18    3.9399     3.1021     2.9561     5.9981     0.7971     0.0000 
   H  19    4.0630     4.0507     3.1102     6.5507     1.4515     1.6888 
   H  20    4.8385     4.8282     3.8982     7.3456     1.6889     2.2064 
   H  21    2.4267     2.4059     1.4332     4.8263     2.2063     1.6888 
   H  22    3.1671     3.1513     2.1944     5.6193     1.6888     1.4515 
   H  23    5.6972     5.5323     4.7390     8.1613     1.9301     2.6421 
   H  24    6.1810     5.7415     5.1927     8.5255     1.8777     2.6726 
   H  25    5.5055     4.9156     4.5067     7.7565     1.0254     1.8217 
   H  26    2.1829     3.2657     3.1512     1.0813     6.6798     5.9751 
   H  27    1.4155     2.8113     2.4059     1.5968     5.9751     5.2965 
   H  28    2.2901     1.4158     2.6200     1.7732     5.3074     4.5177 
   H  29    0.6200     2.6200     1.4158     2.8292     4.9496     4.3562 
   H  30    2.6200     0.6200     2.2901     3.3533     3.8653     3.0690 
   H  31    1.4158     2.2901     0.6200     4.0130     3.3572     2.8258 
   H  32    3.5191     4.3433     4.4726     1.4158     7.9536     7.2260 
   H  33    4.8708     5.1927     5.7415     2.2901     9.0238     8.2551 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.7320     2.5292     0.0000 
   H  22    0.9349     1.7320     0.7971     0.0000 
   H  23    1.6343     0.8923     3.3355     2.5474     0.0000 
   H  24    2.2128     1.6309     3.7599     3.0231     0.8768     0.0000 
   H  25    1.7880     1.5201     3.0828     2.4199     1.2400     0.8768 
   H  26    6.2450     7.0214     4.5826     5.3421     7.8788     8.3422 
   H  27    5.4746     6.2450     3.8383     4.5826     7.1089     7.5956 
   H  28    5.3920     6.1817     3.6870     4.4691     6.9178     7.1535 
   H  29    4.2619     5.0067     2.7467     3.4185     5.8870     6.4384 
   H  30    4.2428     4.9904     2.7169     3.3947     5.6264     5.7415 
   H  31    2.6630     3.4290     1.1541     1.7992     4.2961     4.8212 
   H  32    7.5764     8.3563     5.8977     6.6669     9.2089     9.6526 
   H  33    8.8382     9.6320     7.1158     7.9079    10.4510    10.8101 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    7.6358     0.0000 
   H  27    6.9105     0.7971     0.0000 
   H  28    6.3310     2.3980     2.2859     0.0000 
   H  29    5.8173     2.1355     1.3414     2.8059     0.0000 
   H  30    4.8869     3.7574     3.3700     1.6200     3.2400     0.0000 
   H  31    4.2001     3.5955     2.8161     3.2400     1.6200     2.8059 
   H  32    8.9271     1.3414     2.1355     3.1864     3.4641     4.7432 
   H  33   10.0316     2.8161     3.5956     3.8242     4.9340     5.4400 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    4.9340     0.0000 
   H  33    6.2700     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.4919630521
   O   2   -0.2733807461
   O   3   -0.2951756446
   N   4   -0.1972262805
   C   5   -0.0188797466
   C   6   -0.0528361517
   C   7    0.0895742115
   C   8   -0.0383339867
   C   9    0.1205163687
   C  10   -0.0651707548
   C  11    0.0510610522
   C  12   -0.0546598513
   C  13   -0.0546598513
   C  14   -0.0196719561
   C  15   -0.0196719561
   C  16    0.2397553572
   H  17    0.0297806312
   H  18    0.0297806312
   H  19    0.0263692236
   H  20    0.0263692236
   H  21    0.0696304094
   H  22    0.0696304094
   H  23    0.0229788384
   H  24    0.0229788384
   H  25    0.0229788384
   H  26    0.0407590800
   H  27    0.0407590800
   H  28    0.0621530762
   H  29    0.0621530762
   H  30    0.0654088091
   H  31    0.0654088091
   H  32    0.1822035084
   H  33    0.2413805057


BOND ANGLES
   7    1    9   C3   O3  Car    120.001
   4    3   33  Nam   O3   HO    120.001
   3    4   16   O3  Nam   C2    120.001
   3    4   32   O3  Nam   HC    120.002
  16    4   32   C2  Nam   HC    119.997
   6    5    7   C3   C3   C3    120.001
   6    5   17   C3   C3   HC     80.004
   6    5   18   C3   C3   HC    160.002
   7    5   17   C3   C3   HC    159.996
   7    5   18   C3   C3   HC     79.997
  17    5   18   HC   C3   HC     79.999
   5    6   10   C3   C3   C3    120.001
   5    6   19   C3   C3   HC     79.995
   5    6   20   C3   C3   HC    160.002
  10    6   19   C3   C3   HC    160.004
  10    6   20   C3   C3   HC     79.997
  19    6   20   HC   C3   HC     80.007
   1    7    5   O3   C3   C3    120.001
   1    7   21   O3   C3   HC     79.995
   1    7   22   O3   C3   HC    160.002
   5    7   21   C3   C3   HC    160.004
   5    7   22   C3   C3   HC     79.997
  21    7   22   HC   C3   HC     80.007
  11    8   12   C3  Car  Car    119.998
  11    8   13   C3  Car  Car    120.001
  12    8   13  Car  Car  Car    120.001
   1    9   14   O3  Car  Car    119.998
   1    9   15   O3  Car  Car    120.001
  14    9   15  Car  Car  Car    120.001
   6   10   23   C3   C3   HC     90.000
   6   10   24   C3   C3   HC    179.974
   6   10   25   C3   C3   HC     90.000
  23   10   24   HC   C3   HC     90.000
  23   10   25   HC   C3   HC    179.974
  24   10   25   HC   C3   HC     90.000
   8   11   16  Car   C3   C2    119.998
   8   11   26  Car   C3   HC    160.004
   8   11   27  Car   C3   HC     79.995
  16   11   26   C2   C3   HC     79.998
  16   11   27   C2   C3   HC    160.007
  26   11   27   HC   C3   HC     80.009
   8   12   14  Car  Car  Car    119.998
   8   12   28  Car  Car   HC    120.000
  14   12   28  Car  Car   HC    120.002
   8   13   15  Car  Car  Car    120.001
   8   13   29  Car  Car   HC    119.998
  15   13   29  Car  Car   HC    120.002
   9   14   12  Car  Car  Car    119.998
   9   14   30  Car  Car   HC    120.000
  12   14   30  Car  Car   HC    120.002
   9   15   13  Car  Car  Car    120.001
   9   15   31  Car  Car   HC    119.998
  13   15   31  Car  Car   HC    120.002
   2   16    4   O2   C2  Nam    120.001
   2   16   11   O2   C2   C3    120.001
   4   16   11  Nam   C2   C3    119.998


TORSION ANGLES
   9    1    7    5    179.974
   9    1    7   21      0.026
   9    1    7   22      0.026
   7    1    9   14    179.974
   7    1    9   15      0.026
  33    3    4   16    179.974
  33    3    4   32      0.026
   3    4   16    2      0.026
   3    4   16   11    179.974
  32    4   16    2    179.974
  32    4   16   11      0.026
   7    5    6   10    179.974
   7    5    6   19      0.026
   7    5    6   20      0.026
  17    5    6   10      0.026
  17    5    6   19    179.974
  17    5    6   20    179.974
  18    5    6   10      0.026
  18    5    6   19    179.974
  18    5    6   20    179.974
   6    5    7    1    179.974
   6    5    7   21      0.026
   6    5    7   22      0.026
  17    5    7    1      0.026
  17    5    7   21    179.974
  17    5    7   22    179.974
  18    5    7    1      0.026
  18    5    7   21    179.974
  18    5    7   22    179.974
   5    6   10   23    179.974
   5    6   10   24    180.000
   5    6   10   25      0.026
  19    6   10   23      0.026
  19    6   10   24    180.000
  19    6   10   25    179.974
  20    6   10   23      0.026
  20    6   10   24    180.000
  20    6   10   25    179.974
  12    8   11   16      0.026
  12    8   11   26    179.974
  12    8   11   27    179.974
  13    8   11   16    179.974
  13    8   11   26      0.026
  13    8   11   27      0.026
  11    8   12   14    179.974
  11    8   12   28      0.026
  13    8   12   14      0.026
  13    8   12   28    179.974
  11    8   13   15    179.974
  11    8   13   29      0.026
  12    8   13   15      0.026
  12    8   13   29    179.974
   1    9   14   12    179.974
   1    9   14   30      0.026
  15    9   14   12      0.026
  15    9   14   30    179.974
   1    9   15   13    179.974
   1    9   15   31      0.026
  14    9   15   13      0.026
  14    9   15   31    179.974
   8   11   16    2      0.026
   8   11   16    4    179.974
  26   11   16    2    179.974
  26   11   16    4      0.026
  27   11   16    2    179.974
  27   11   16    4      0.026
   8   12   14    9      0.026
   8   12   14   30    179.974
  28   12   14    9    179.974
  28   12   14   30      0.026
   8   13   15    9      0.026
   8   13   15   31    179.974
  29   13   15    9    179.974
  29   13   15   31      0.026