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3-chlorobenzo[b]thiophene-2-carbohydrazide
3-chlorobenzo[b]thiophene-2-carbohydrazide
ID: BP-11989
CAS:62524-21-4
Supplier:BroadPharm

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SMILES:c1(sc2c(c1Cl)cccc2)C(=O)NN	
FORMULA: C9H7ClN2OS
MASS: 226.6827
EXACT MASS: 225.9967615
INTERATOMIC DISTANCES

              C   1      S   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   S   2    0.5991     0.0000 
   C   3    0.6025     0.9708     0.0000 
   C   4    0.9724     0.9693     0.6009     0.0000 
   C   5    0.5959     1.0659     1.0678     1.5502     0.0000 
   C   6    0.9724     0.5996     0.9727     0.6000     1.5502     0.0000 
   O   7    1.0342     1.2504     1.6034     1.9957     0.5975     1.8337 
   N   8    1.0363     1.6033     1.2504     1.8342     0.6010     1.9973 
  Cl   9    1.0679     1.5484     0.5956     1.0666     1.3035     1.5501 
   N  10    1.5800     2.1012     1.8461     2.4268     1.0362     2.5523 
   C  11    1.5654     1.5380     1.0975     0.6010     2.1280     1.0398 
   C  12    1.5654     1.0979     1.5409     1.0398     2.1280     0.6010 
   C  13    1.9853     1.7890     1.6193     1.0375     2.5759     1.1985 
   C  14    1.9853     1.6188     1.7908     1.1985     2.5759     1.0375 

              O   7      N   8     Cl   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    1.0375     0.0000 
  Cl   9    1.8988     1.1926     0.0000 
   N  10    1.1964     0.5958     1.7460     0.0000 
   C  11    2.5943     2.3430     1.3535     2.9386     0.0000 
   C  12    2.3432     2.5961     2.0885     3.1441     1.2000     0.0000 
   C  13    2.9728     2.8669     1.9440     3.4612     0.5975     1.0378 
   C  14    2.8666     2.9739     2.2459     3.5504     1.0378     0.5975 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.6000     0.0000 



ATOMIC CHARGES
   C   1    0.0964219299
   S   2   -0.0814653771
   C   3    0.0685892750
   C   4    0.0172118212
   C   5    0.2890532219
   C   6    0.0304392775
   O   7   -0.2663034015
   N   8   -0.0881942078
  Cl   9   -0.0815561627
   N  10    0.0073734426
   C  11    0.0013543232
   C  12    0.0065042482
   C  13    0.0000589533
   C  14    0.0005126564


BOND ANGLES
   2    1    3   S2  Car  Car    107.778
   2    1    5   S2  Car   C2    126.229
   3    1    5  Car  Car   C2    125.993
   1    2    6  Car   S2  Car    108.429
   1    3    4  Car  Car  Car    107.811
   1    3    9  Car  Car   Cl    126.083
   4    3    9  Car  Car   Cl    126.106
   3    4   11  Car  Car  Car    131.875
   3    4    6  Car  Car  Car    108.182
   6    4   11  Car  Car  Car    119.944
   1    5    7  Car   C2   O2    120.140
   1    5    8  Car   C2  Nam    119.944
   7    5    8   O2   C2  Nam    119.917
   2    6   12   S2  Car  Car    132.256
   2    6    4   S2  Car  Car    107.800
   4    6   12  Car  Car  Car    119.944
   5    8   10   C2  Nam   N3    119.944
   4   11   13  Car  Car  Car    119.917
   6   12   14  Car  Car  Car    119.917
  11   13   14  Car  Car  Car    120.140
  12   14   13  Car  Car  Car    120.140


TORSION ANGLES
   6    2    1    3      0.026
   6    2    1    5    179.974
   4    3    1    2      0.026
   4    3    1    5    179.974
   9    3    1    2    179.974
   9    3    1    5      0.026
  11    4    3    1    179.974
  11    4    3    9      0.026
   6    4    3    1      0.026
   6    4    3    9    179.974
   7    5    1    2      0.026
   7    5    1    3    179.974
   8    5    1    2    179.974
   8    5    1    3      0.026
  12    6    2    1    179.974
   4    6    2    1      0.026
  10    8    5    1    179.974
  10    8    5    7      0.026
  13   11    4    3    179.974
  13   11    4    6      0.026
  14   12    6    2    179.974
  14   12    6    4      0.026
  14   13   11    4      0.026
  13   14   12    6      0.026
   3    4    6    2      0.026
   3    4    6   12    179.974
  11    4    6    2    179.974
  11    4    6   12      0.026
  12   14   13   11      0.026