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TENIDAP
TENIDAP ID: 1478
CAS:100599-27-7
Supplier:activebiopharma corp

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SMILES:N1(C(=O)/C(=C(/c2sccc2)\O)/c2c1ccc(c2)Cl)C(=O)N	
FORMULA: C14H9ClN2O3S
MASS: 320.7509
EXACT MASS: 320.0022408
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.7916     0.0000 
   C   3    1.0810     1.1083     0.0000 
   C   4    1.1174     1.7942     1.7737     0.0000 
   C   5    1.7942     1.1174     1.7840     1.1000     0.0000 
   C   6    2.8352     1.0819     1.9523     2.8466     1.9714     0.0000 
   C   7    1.0938     2.8476     1.9316     1.9801     2.8575     3.8459 
   C   8    3.6078     1.8321     2.8810     3.3249     2.2636     1.0474 
   C   9    2.0159     2.8373     2.8522     1.0969     1.9107     3.8415 
   S  10    3.7790     2.2247     3.3299     3.1750     2.0859     1.9112 
   O  11    1.9193     1.9464     1.0835     2.8234     2.8348     2.3707 
   C  12    2.8402     2.0163     2.8669     1.9143     1.0991     2.4943 
   O  13    1.8689     3.6431     2.8881     2.2889     3.3531     4.7015 
   C  14    4.6592     2.8682     3.8473     4.4204     3.3560     1.8999 
   C  15    4.8936     3.3125     4.4209     4.2508     3.1786     2.8159 
   C  16    5.3295     3.5904     4.6590     4.8792     3.7792     2.7935 
   N  17    1.9126     3.3619     2.2732     2.9768     3.6816     4.1967 
   O  18    3.3644     1.9014     2.3097     3.6740     2.9611     1.0959 
   C  19    3.3115     2.9992     3.6525     2.2099     1.9167     3.6065 
   C  20    2.9992     3.3115     3.6475     1.9167     2.2099     4.1501 
  Cl  21    4.3995     3.9412     4.6934     3.2984     2.9211     4.3791 

              C   7      C   8      C   9      S  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.6777     0.0000 
   C   9    2.4997     4.1554     0.0000 
   S  10    4.8715     1.0872     3.7616     0.0000 
   O  11    2.3332     3.4125     3.8714     4.0962     0.0000 
   C  12    3.8547     2.2929     2.2292     1.5963     3.8893     0.0000 
   O  13    1.0768     5.4250     2.3041     5.4382     3.4052     4.1816 
   C  14    5.7095     1.0956     5.2367     1.7662     4.1991     3.2646 
   C  15    5.9856     1.7979     4.7348     1.1152     5.1238     2.5070 
   C  16    6.4149     1.7804     5.5247     1.7653     5.1601     3.3512 
   N  17    1.1188     5.1537     3.6098     5.5459     2.1194     4.7488 
   O  18    4.2174     1.8530     4.7362     2.8900     2.1976     3.5854 
   C  19    4.1576     3.4001     1.9273     2.5759     4.7273     1.1277 
   C  20    3.6112     4.1823     1.1256     3.5163     4.7205     1.9309 
  Cl  21    5.2373     3.9476     2.9132     2.9456     5.7553     1.9339 

              O  13      C  14      C  15      C  16      N  17      O  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    6.4973     0.0000 
   C  15    6.5296     1.7973     0.0000 
   C  16    7.0918     1.1133     1.0938     0.0000 
   N  17    1.9158     6.0961     6.6541     6.9322     0.0000 
   O  18    5.1977     2.2165     3.6243     3.3007     4.2834     0.0000 
   C  19    4.1953     4.3195     3.2605     4.2431     5.1857     4.6897 
   C  20    3.4053     5.1899     4.3123     5.2468     4.7115     5.1694 
  Cl  21    5.2144     4.6965     3.2776     4.3568     6.2733     5.4748 

              C  19      C  20     Cl  21
              ---------------------------------
   C  19    0.0000 
   C  20    1.1000     0.0000 
  Cl  21    1.0887     1.8794     0.0000 



ATOMIC CHARGES
   N   1   -0.1862101792
   C   2    0.0949105170
   C   3    0.2629374453
   C   4    0.0627916422
   C   5    0.0225373395
   C   6    0.2059363605
   C   7    0.3527680061
   C   8    0.0685184787
   C   9    0.0162460969
   S  10   -0.0832163383
   O  11   -0.2690039153
   C  12    0.0128914422
   O  13   -0.2482455731
   C  14    0.0102131658
   C  15    0.0355448298
   C  16    0.0075917673
   N  17   -0.0685290243
   O  18   -0.2858811521
   C  19    0.0577572063
   C  20    0.0126852498
  Cl  21   -0.0822433651


BOND ANGLES
   3    1    4   C2  Nam  Car    107.560
   3    1    7   C2  Nam   C2    125.289
   4    1    7  Car  Nam   C2    127.150
   3    2    6   C2   C2   C2    126.077
   3    2    5   C2   C2  Car    106.555
   5    2    6  Car   C2   C2    127.367
   1    3    2  Nam   C2   C2    109.828
   2    3   11   C2   C2   O2    125.244
   1    3   11  Nam   C2   O2    124.927
   1    4    5  Nam  Car  Car    108.028
   1    4    9  Nam  Car  Car    131.121
   5    4    9  Car  Car  Car    120.851
   4    5   12  Car  Car  Car    121.039
   2    5    4   C2  Car  Car    108.028
   2    5   12   C2  Car  Car    130.933
   2    6    8   C2   C2  Car    118.722
   2    6   18   C2   C2   O2    121.630
   8    6   18  Car   C2   O2    119.648
   1    7   13  Nam   C2   O2    118.859
   1    7   17  Nam   C2  Nam    119.634
  13    7   17   O2   C2  Nam    121.507
   6    8   10   C2  Car   S2    127.106
   6    8   14   C2  Car  Car    124.871
  10    8   14   S2  Car  Car    108.023
   4    9   20  Car  Car  Car    119.167
   8   10   15  Car   S2  Car    109.438
   5   12   19  Car  Car  Car    118.795
   8   14   16  Car  Car  Car    107.408
  10   15   16   S2  Car  Car    106.094
  14   16   15  Car  Car  Car    109.037
  20   19   21  Car  Car   Cl    118.333
  12   19   20  Car  Car  Car    120.166
  12   19   21  Car  Car   Cl    121.501
   9   20   19  Car  Car  Car    119.982


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