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Omeprazole
Omeprazole ID: AC-4676
CAS:73590-58-6
Supplier:Hangzhou APIChem Technology Co., Limited

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SMILES:c1(c(ncc(c1OC)C)CS(=O)c1[nH]c2ccc(cc2n1)OC)C	OMe
FORMULA: C17H19N3O3S
MASS: 345.4161
EXACT MASS: 345.1147125
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8267     0.0000 
   N   3    1.4330     0.8235     0.0000 
   C   4    1.6550     1.4249     0.8214     0.0000 
   C   5    1.4356     1.6484     1.4272     0.8254     0.0000 
   C   6    0.8295     1.4280     1.6491     1.4290     0.8259     0.0000 
   C   7    2.1849     2.4702     2.1791     1.4293     0.8218     1.4253 
   C   8    0.8309     1.3190     2.1050     2.4666     2.2490     1.5363 
   C   9    5.3688     4.9672     5.4757     6.2826     6.6119     6.1967 
   C  10    5.4824     4.9714     5.3707     6.1912     6.6149     6.2947 
   C  11    4.9016     4.3211     4.6503     5.4714     5.9460     5.6922 
   C  12    4.6482     4.3160     4.8932     5.6801     5.9437     5.4776 
   C  13    3.9449     3.5468     4.0894     4.8853     5.1883     4.7717 
   C  14    4.0909     3.5452     3.9406     4.7603     5.1851     4.8913 
   N  15    3.4363     2.8147     3.1428     3.9642     4.4319     4.2058 
   C  16    2.7548     2.2499     2.7531     3.5536     3.8983     3.5605 
   N  17    3.1480     2.8180     3.4367     4.2032     4.4378     3.9773 
   S  18    1.9703     1.4250     1.9681     2.7508     3.0734     2.7571 
   O  19    1.8397     1.6482     2.3959     3.0731     3.1860     2.6686 
   C  20    1.5924     0.8233     1.1629     1.9681     2.3961     2.2513 
   O  21    1.5282     2.2382     2.4601     2.1022     1.3169     0.8290 
   C  22    2.3146     3.0586     3.2802     2.8585     2.0397     1.6580 
   O  23    6.0792     5.7287     6.2701     7.0701     7.3645     6.9087 
   C  24    6.8170     6.5073     7.0730     7.8665     8.1325     7.6448 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.9554     0.0000 
   C   9    7.4322     4.8577     0.0000 
   C  10    7.4352     5.0794     0.8273     0.0000 
   C  11    6.7607     4.5928     1.4308     0.8255     0.0000 
   C  12    6.7586     4.0902     0.8228     1.4305     1.6530     0.0000 
   C  13    6.0078     3.4652     1.4272     1.6525     1.4341     0.8241 
   C  14    6.0047     3.7628     1.6516     1.4332     0.8309     1.4302 
   N  15    5.2458     3.2328     2.4655     2.2343     1.5151     2.1172 
   C  16    4.7201     2.4513     2.7313     2.7359     2.1573     2.1501 
   N  17    5.2517     2.6404     2.2274     2.4672     2.1227     1.5073 
   S  18    3.8952     1.8080     3.5490     3.5534     2.9356     2.9296 
   O  19    3.9852     1.3405     3.5477     3.7393     3.2651     2.8104 
   C  20    3.2091     1.7998     4.3153     4.2401     3.5516     3.7325 
   O  21    1.4572     2.0000     6.8320     6.9912     6.4271     6.0799 
   C  22    1.8947     2.6485     7.5053     7.7140     7.1826     6.7306 
   O  23    8.1816     5.5132     0.8314     1.4364     2.1906     1.4312 
   C  24    8.9455     6.2109     1.6627     2.1964     2.9887     2.1913 

              C  13      C  14      N  15      C  16      N  17      S  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8265     0.0000 
   N  15    1.3373     0.8265     0.0000 
   C  16    1.3374     1.3374     0.8266     0.0000 
   N  17    0.8264     1.3372     1.3372     0.8265     0.0000 
   S  18    2.1377     2.1366     1.4703     0.8249     1.4727     0.0000 
   O  19    2.1369     2.4343     1.9857     1.1652     1.3204     0.8250 
   C  20    2.9266     2.8069     2.0367     1.5902     2.2932     0.8212 
   O  21    5.4201     5.6127     4.9642     4.2753     4.6050     3.4984 
   C  22    6.1124     6.3604     5.7422     5.0254     5.2886     4.2720 
   O  23    2.1860     2.4829     3.2952     3.5175     2.9351     4.3236 
   C  24    2.9837     3.3142     4.1255     4.3207     3.6947     5.1161 

              O  19      C  20      O  21      C  22      O  23      C  24
              ------------------------------------------------------------------
   O  19    0.0000 
   C  20    1.4265     0.0000 
   O  21    3.2849     3.0587     0.0000 
   C  22    3.9793     3.8753     0.8290     0.0000 
   O  23    4.2416     5.1074     7.5070     8.1459     0.0000 
   C  24    4.9778     5.9103     8.2107     8.8184     0.8313     0.0000 




ATOMIC CHARGES
   C   1    0.0263186573
   C   2    0.0718916638
   N   3   -0.2476228667
   C   4    0.0971585866
   C   5    0.0308998079
   C   6    0.1333175704
   C   7    0.0358392346
   C   8    0.0354728685
   C   9    0.1403381271
   C  10    0.0385467750
   C  11    0.0238178573
   C  12    0.0575791793
   C  13    0.1041631767
   C  14    0.1013456663
   N  15   -0.2177130514
   C  16    0.2207780232
   N  17   -0.2176126940
   S  18    0.1072946379
   O  19   -0.2480829238
   C  20    0.1447150126
   O  21   -0.4719754818
   C  22    0.2524376228
   O  23   -0.4713749834
   C  24    0.2524675337


BOND ANGLES
   6    1    8  Car  Car   C3    135.414
   2    1    6  Car  Car  Car    119.134
   2    1    8  Car  Car   C3    105.452
   1    2    3  Car  Car  Nar    120.537
   3    2   20  Nar  Car   C3     89.846
   1    2   20  Car  Car   C3    149.617
   2    3    4  Car  Nar  Car    120.054
   3    4    5  Nar  Car  Car    120.150
   4    5    6  Car  Car  Car    119.852
   4    5    7  Car  Car   C3    120.388
   6    5    7  Car  Car   C3    119.761
   1    6    5  Car  Car  Car    120.273
   5    6   21  Car  Car   O3    105.449
   1    6   21  Car  Car   O3    134.278
  10    9   12  Car  Car  Car    120.194
  12    9   23  Car  Car   O3    119.808
  10    9   23  Car  Car   O3    119.998
   9   10   11  Car  Car  Car    119.930
  10   11   14  Car  Car  Car    119.830
   9   12   13  Car  Car  Car    120.126
  14   13   17  Car  Car  Nar    107.997
  12   13   14  Car  Car  Car    120.096
  12   13   17  Car  Car  Nar    131.907
  11   14   13  Car  Car  Car    119.824
  13   14   15  Car  Car  Nar    107.998
  11   14   15  Car  Car  Nar    132.177
  14   15   16  Car  Nar  Car    108.005
  15   16   17  Nar  Car  Nar    107.985
  15   16   18  Nar  Car  Sox    125.816
  17   16   18  Nar  Car  Sox    126.199
  13   17   16  Car  Nar  Car    108.015
  16   18   19  Car  Sox   O2     89.854
  16   18   20  Car  Sox   C3    150.033
  19   18   20   O2  Sox   C3    120.113
   2   20   18  Car   C3  Sox    120.110
   6   21   22  Car   O3   C3    179.974
   9   23   24  Car   O3   C3    179.974


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