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3-(2-chlorophenyl)-1,2,4-thiadiazol-5(4H)-one
3-(2-chlorophenyl)-1,2,4-thiadiazol-5(4H)-one
ID: BP-11854
Supplier:BroadPharm

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SMILES:c1([nH]c(=O)sn1)c1c(Cl)cccc1	
FORMULA: C8H5ClN2OS
MASS: 212.6561
EXACT MASS: 211.9811115
INTERATOMIC DISTANCES

              C   1      N   2      N   3      C   4      C   5      S   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.5987     0.0000 
   N   3    0.6036     0.9723     0.0000 
   C   4    0.9690     0.5981     0.9706     0.0000 
   C   5    0.5981     1.0687     1.0687     1.5497     0.0000 
   S   6    0.9728     0.9700     0.6019     0.5981     1.5520     0.0000 
   C   7    1.1057     1.3773     1.6499     1.9485     0.6000     2.0770 
   O   8    1.5600     1.0932     1.5375     0.5994     2.1256     1.0360 
  Cl   9    1.4458     1.4778     2.0439     2.0752     1.1096     2.3543 
   C  10    0.9535     1.5378     1.1118     1.8938     0.6010     1.7030 
   C  11    1.6245     1.9685     2.0967     2.5251     1.0398     2.5904 
   C  12    1.5218     2.0804     1.7034     2.4798     1.0375     2.2986 
   C  13    1.7835     2.2546     2.1170     2.7467     1.1985     2.6812 

              C   7      O   8     Cl   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.4695     0.0000 
  Cl   9    0.6010     2.4994     0.0000 
   C  10    1.0398     2.4928     1.6279     0.0000 
   C  11    0.6010     3.0617     0.9540     1.2000     0.0000 
   C  12    1.1985     3.0770     1.7859     0.5975     1.0378     0.0000 
   C  13    1.0375     3.3239     1.5230     1.0378     0.5975     0.6000 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.1744124753
   N   2   -0.1812116084
   N   3   -0.1852870038
   C   4    0.3293113797
   C   5    0.0470778140
   S   6    0.0768159243
   C   7    0.0606173491
   O   8   -0.2560207890
  Cl   9   -0.0821435176
   C  10    0.0039132526
   C  11    0.0114937151
   C  12    0.0001529649
   C  13    0.0008680438


BOND ANGLES
   2    1    3  Nar  Car  Nar    107.933
   2    1    5  Nar  Car  Car    126.485
   3    1    5  Nar  Car  Car    125.582
   1    2    4  Car  Nar  Car    108.121
   1    3    6  Car  Nar   S2    107.607
   2    4    8  Nar  Car   O2    131.829
   2    4    6  Nar  Car   S2    108.364
   6    4    8   S2  Car   O2    119.807
   1    5    7  Car  Car  Car    134.715
   1    5   10  Car  Car  Car    105.341
   7    5   10  Car  Car  Car    119.944
   3    6    4  Nar   S2  Car    107.976
   5    7    9  Car  Car   Cl    135.000
   5    7   11  Car  Car  Car    119.944
   9    7   11   Cl  Car  Car    105.056
   5   10   12  Car  Car  Car    119.917
   7   11   13  Car  Car  Car    119.917
  10   12   13  Car  Car  Car    120.140
  11   13   12  Car  Car  Car    120.140


TORSION ANGLES
   4    2    1    3      0.026
   4    2    1    5    179.974
   6    3    1    2      0.026
   6    3    1    5    179.974
   8    4    2    1    179.974
   6    4    2    1      0.026
   7    5    1    2      0.026
   7    5    1    3    179.974
  10    5    1    2    179.974
  10    5    1    3      0.026
   4    6    3    1      0.026
   9    7    5    1      0.026
   9    7    5   10    179.974
  11    7    5    1    179.974
  11    7    5   10      0.026
  12   10    5    1    179.974
  12   10    5    7      0.026
  13   11    7    5      0.026
  13   11    7    9    179.974
  13   12   10    5      0.026
  12   13   11    7      0.026
   2    4    6    3      0.026
   8    4    6    3    179.974
  10   12   13   11      0.026