Sign In Join Free

Products Information

Sertaconazole
Sertaconazole ID: B184445
CAS:99592-32-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:s1c2c(c(c1)CO[C@H](c1c(cc(cc1)Cl)Cl)Cn1cncc1)cccc2Cl	
FORMULA: C20H15Cl3N2OS
MASS: 437.7699
EXACT MASS: 435.9970672
INTERATOMIC DISTANCES

              S   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    0.8264     0.0000 
   C   3    1.3478     1.3410     0.0000 
   C   4    3.8969     4.1832     2.8625     0.0000 
   C   5    1.3412     0.8232     0.8339     3.6419     0.0000 
   C   6    0.8303     1.3352     0.8305     3.0678     1.3401     0.0000 
   C   7    4.6996     4.9381     3.6015     0.8269     4.3421     3.8738 
   N   8    3.5398     3.3572     2.1924     2.2045     2.5611     2.9178 
   N   9    3.1218     2.6490     1.9540     3.3683     1.8406     2.7838 
   C  10    3.3560     3.5203     2.1795     0.8326     2.9050     2.5529 
   C  11    2.8094     2.5515     1.4870     2.5640     1.7440     2.2840 
   C  12    5.3003     5.6186     4.3000     1.4375     5.0746     4.4703 
   C  13    3.7738     4.2138     2.9848     0.8333     3.8132     2.9584 
   C  14    3.7869     3.7784     2.4807     1.4388     3.0484     3.0492 
   O  15    2.5369     2.7513     1.4250     1.4376     2.2134     1.7302 
   C  16    2.1472     2.1385     0.8233     2.1916     1.4769     1.4781 
   C  17    3.9336     3.4715     2.7162     3.5442     2.6638     3.5445 
   C  18    1.4934     0.8163     2.1155     4.9760     1.4230     2.1389 
   C  19    4.1468     3.8310     2.8263     2.9262     3.0083     3.6110 
   C  20    5.2105     5.6415     4.3824     1.6616     5.1990     4.3958 
  Cl  21    5.0163     5.1257     3.7922     1.4379     4.4405     4.2174 
   C  22    4.4952     4.9895     3.7939     1.4372     4.6257     3.7005 
  Cl  23    1.7819     1.4335     2.7696     5.5801     2.1882     2.5766 
  Cl  24    5.9391     6.4133     5.1801     2.4957     6.0035     5.1391 
   C  25    2.1115     1.4170     1.5127     4.0470     0.8182     2.1488 
   C  26    2.4527     1.6365     2.2287     4.8622     1.4198     2.7236 
   C  27    2.2139     1.4170     2.4657     5.2808     1.6449     2.7217 
   H  28    3.1111     3.4657     2.1916     0.8233     3.0107     2.2811 

              C   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    2.4933     0.0000 
   N   9    3.7860     1.3355     0.0000 
   C  10    1.4375     1.4460     2.5410     0.0000 
   C  11    3.0480     0.8263     0.8325     1.7318     0.0000 
   C  12    0.8305     3.3237     4.6132     2.1982     3.8639     0.0000 
   C  13    1.4372     2.8889     3.9129     1.4429     3.0818     1.6616 
   C  14    1.6565     0.8368     2.1467     0.8333     1.4776     2.4870 
   O  15    2.1910     1.6625     2.3436     0.8228     1.5225     2.8750 
   C  16    2.8667     1.4409     1.6459     1.4292     0.9133     3.6126 
   C  17    3.7909     1.3398     0.8233     2.7701     1.3445     4.6165 
   C  18    5.7147     3.9616     3.0431     4.2855     3.1363     6.4133 
   C  19    3.0601     0.8296     1.3301     2.2316     1.3401     3.8732 
   C  20    1.4393     3.8122     5.0247     2.4941     4.2253     0.8333 
  Cl  21    0.8292     2.2014     3.5367     1.6646     2.9141     1.4316 
   C  22    1.6583     3.6268     4.7143     2.1978     3.8869     1.4393 
  Cl  23    6.3519     4.7487     3.8751     4.9451     3.9282     7.0080 
  Cl  24    2.2001     4.6326     5.8569     3.3283     5.0592     1.4414 
   C  25    4.6590     2.5151     1.4226     3.2449     1.7132     5.4425 
   C  26    5.4753     3.2767     2.0622     4.0621     2.5004     6.2597 
   C  27    5.9600     3.9334     2.8121     4.5241     3.1211     6.7090 
   H  28    1.6502     2.2084     3.1211     0.8292     2.2887     2.1892 

              C  13      C  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.2018     0.0000 
   O  15    1.6679     1.4342     0.0000 
   C  16    2.4911     1.6574     0.8233     0.0000 
   C  17    4.2088     2.1519     2.8065     2.2568     0.0000 
   C  18    5.0288     4.4712     3.5393     2.8734     3.8371     0.0000 
   C  19    3.6638     1.4886     2.4889     2.1683     0.8230     4.3234 
   C  20    1.4375     2.9938     2.9968     3.8018     5.1444     6.4543 
  Cl  21    2.1980     1.4375     2.4874     2.9887     3.3700     5.8558 
   C  22    0.8269     2.8760     2.4948     3.3181     4.9623     5.8059 
  Cl  23    5.5344     5.2081     4.1609     3.5721     4.6717     0.8349 
  Cl  24    2.2015     3.8072     3.8136     4.6248     5.9591     7.2289 
   C  25    4.3529     3.1775     2.6908     1.8732     2.2009     1.6381 
   C  26    5.1467     3.9752     3.4927     2.6814     2.7377     1.4211 
   C  27    5.4504     4.5614     3.8573     3.0976     3.5331     0.8182 
   H  28    0.8275     1.6625     0.8404     1.6637     3.4832     4.2739 

              C  19      C  20     Cl  21      C  22     Cl  23     Cl  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.4567     0.0000 
  Cl  21    2.5743     2.1939     0.0000 
   C  22    4.3632     0.8305     2.4875     0.0000 
  Cl  23    5.1453     6.9717     6.5588     6.2720     0.0000 
  Cl  24    5.2534     0.8341     2.8730     1.4458     7.7137     0.0000 
   C  25    2.7371     5.6737     4.6140     5.1787     2.4730     6.4979 
   C  26    3.3894     6.4832     5.4127     5.9703     2.1830     7.3049 
   C  27    4.1406     6.8433     5.9894     6.2564     1.4268     7.6452 
   H  28    3.0226     2.1908     2.1915     1.6544     4.8306     2.9933 

              C  25      C  26      C  27      H  28
              --------------------------------------------
   C  25    0.0000 
   C  26    0.8172     0.0000 
   C  27    1.4230     0.8263     0.0000 
   H  28    3.5277     4.3249     4.6538     0.0000 



ATOMIC CHARGES
   S   1   -0.0858409257
   C   2    0.0397881601
   C   3    0.0142567342
   C   4    0.0108703626
   C   5    0.0056884713
   C   6    0.0336090312
   C   7    0.0564644086
   N   8   -0.3053827701
   N   9   -0.2222918734
   C  10    0.1152903181
   C  11    0.1786690526
   C  12    0.0225318479
   C  13   -0.0005675018
   C  14    0.1348653006
   O  15   -0.3516037352
   C  16    0.1690021355
   C  17    0.1192808146
   C  18    0.0636142616
   C  19    0.0981016148
   C  20    0.0584934652
  Cl  21   -0.0824778642
   C  22    0.0111913235
  Cl  23   -0.0817243447
  Cl  24   -0.0822172761
   C  25    0.0003291303
   C  26    0.0008890732
   C  27    0.0118981355
   H  28    0.0672726497


BOND ANGLES
   2    1    6  Car   S2  Car    107.411
   1    2    5   S2  Car  Car    108.795
   1    2   18   S2  Car  Car    130.764
   5    2   18  Car  Car  Car    120.441
   6    3   16  Car  Car   C3    126.692
   5    3    6  Car  Car  Car    107.252
   5    3   16  Car  Car   C3    126.056
   7    4   10  Car  Car   C3    120.045
  10    4   13   C3  Car  Car    120.033
   7    4   13  Car  Car  Car    119.923
   2    5   25  Car  Car  Car    119.366
   2    5    3  Car  Car  Car    108.047
   3    5   25  Car  Car  Car    132.587
   1    6    3   S2  Car  Car    108.495
   4    7   12  Car  Car  Car    120.296
   4    7   21  Car  Car   Cl    120.496
  12    7   21  Car  Car   Cl    119.208
  11    8   14  Car  Nar   C3    125.367
  14    8   19   C3  Nar  Car    126.579
  11    8   19  Car  Nar  Car    108.054
  11    9   17  Car  Nar  Car    108.584
   4   10   15  Car   C3   O3    120.546
   4   10   14  Car   C3   C3    119.462
   4   10   28  Car   C3   HC     59.394
  14   10   15   C3   C3   O3    119.993
  15   10   28   O3   C3   HC     61.152
  14   10   28   C3   C3   HC    178.856
   8   11    9  Nar  Car  Nar    107.240
   7   12   20  Car  Car  Car    119.782
   4   13   22  Car  Car  Car    119.923
   8   14   10  Nar   C3   C3    119.954
  10   15   16   C3   O3   C3    120.510
   3   16   15  Car   C3   O3    119.863
   9   17   19  Nar  Car  Car    107.792
   2   18   23  Car  Car   Cl    120.484
   2   18   27  Car  Car  Car    120.194
  23   18   27   Cl  Car  Car    119.322
   8   19   17  Nar  Car  Car    108.331
  22   20   24  Car  Car   Cl    120.580
  12   20   22  Car  Car  Car    119.782
  12   20   24  Car  Car   Cl    119.638
  13   22   20  Car  Car  Car    120.296
   5   25   26  Car  Car  Car    120.482
  25   26   27  Car  Car  Car    119.957
  18   27   26  Car  Car  Car    119.560


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


CHIRAL ATOMS
   7   12   20   24    179.974