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5-chloroindoline-2,3-dione
5-chloroindoline-2,3-dione
ID: BP-12045
CAS:17630-76-1
Supplier:BroadPharm

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SMILES:C1(=O)Nc2c(C1=O)cc(cc2)Cl	
FORMULA: C8H4ClNO2
MASS: 181.5759
EXACT MASS: 180.9930561
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.3363     0.0000 
   N   3    1.4460     2.3260     0.0000 
   C   4    1.4275     1.4272     2.3042     0.0000 
   C   5    2.3401     1.4375     1.4402     2.3077     0.0000 
   C   6    3.7219     1.4058     3.6564     2.5943     2.4632     0.0000 
   O   7    1.4458     3.7393     2.5790     2.5734     3.7417     5.0887 
   O   8    2.5503     2.5574     3.7098     1.4508     3.7140     3.2227 
   C   9    3.7282     2.4667     2.6012     3.6416     1.4079     2.8500 
   C  10    4.7373     2.4584     4.2655     3.8445     2.8478     1.4275 
   C  11    4.7379     2.8436     3.8556     4.2470     2.4584     2.4684 
  Cl  12    6.1083     3.7828     5.7058     5.0869     4.2896     2.5000 

              O   7      O   8      C   9      C  10      C  11     Cl  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    3.1284     0.0000 
   C   9    5.0933     4.9778     0.0000 
   C  10    6.1705     4.6363     2.4792     0.0000 
   C  11    6.1710     5.3568     1.4336     1.4292     0.0000 
  Cl  12    7.5221     5.6376     3.7911     1.4419     2.4768     0.0000 




ATOMIC CHARGES
   C   1    0.3081589801
   C   2    0.0598042364
   N   3   -0.1726082352
   C   4    0.2517297100
   C   5    0.0770287537
   C   6    0.0160336699
   O   7   -0.2644803717
   O   8   -0.2815926632
   C   9    0.0175784144
   C  10    0.0578582203
   C  11    0.0127313452
  Cl  12   -0.0822420602


BOND ANGLES
   3    1    4  Nam   C2   C2    106.619
   3    1    7  Nam   C2   O2    126.210
   4    1    7   C2   C2   O2    127.171
   4    2    6   C2  Car  Car    132.615
   4    2    5   C2  Car  Car    107.324
   5    2    6  Car  Car  Car    120.061
   1    3    5   C2  Nam  Car    108.350
   1    4    2   C2   C2  Car    109.847
   2    4    8  Car   C2   O2    125.394
   1    4    8   C2   C2   O2    124.759
   3    5    9  Nam  Car  Car    131.934
   2    5    3  Car  Car  Nam    107.860
   2    5    9  Car  Car  Car    120.206
   2    6   10  Car  Car  Car    120.380
   5    9   11  Car  Car  Car    119.804
   6   10   12  Car  Car   Cl    121.208
   6   10   11  Car  Car  Car    119.559
  11   10   12  Car  Car   Cl    119.233
   9   11   10  Car  Car  Car    119.990


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