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7-Bromo-1-chloroisoquinoline
7-Bromo-1-chloroisoquinoline ID: CHH16519
CAS:215453-51-3
Supplier:ChemiK Co.,Ltd.

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SMILES:c1(nccc2ccc(cc12)Br)Cl	
FORMULA: C9H5BrClN
MASS: 242.4997
EXACT MASS: 240.9293888
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.7175     0.0000 
   C   3    1.2428     0.7175     0.0000 
   C   4    1.4351     1.2428     0.7175     0.0000 
   C   5    1.2428     1.4350     1.2428     0.7175     0.0000 
   C   6    1.8984     2.1525     1.8983     1.2427     0.7175     0.0000 
   C   7    2.1525     2.5870     2.4855     1.8983     1.2427     0.7175 
   C   8    1.8983     2.4855     2.5870     2.1525     1.4350     1.2428 
   C   9    1.2427     1.8983     2.1525     1.8984     1.2428     1.4351 
   C  10    0.7175     1.2428     1.4350     1.2428     0.7175     1.2428 
  Cl  11    0.7175     1.2428     1.8984     2.1526     1.8984     2.4856 
  Br  12    2.4855     3.1275     3.2880     2.8701     2.1525     1.8984 

              C   7      C   8      C   9      C  10     Cl  11     Br  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.7175     0.0000 
   C   9    1.2428     0.7175     0.0000 
   C  10    1.4350     1.2427     0.7175     0.0000 
  Cl  11    2.5870     2.1525     1.4350     1.2428     0.0000 
  Br  12    1.2428     0.7175     1.2428     1.8983     2.5870     0.0000 




ATOMIC CHARGES
   C   1    0.1382942974
   N   2   -0.2324368974
   C   3    0.0998413822
   C   4    0.0207383319
   C   5    0.0038653114
   C   6    0.0006296416
   C   7    0.0066981443
   C   8    0.0346412809
   C   9    0.0090586217
   C  10    0.0290052583
  Cl  11   -0.0613374444
  Br  12   -0.0489979280


BOND ANGLES
   2    1   10  Nar  Car  Car    119.995
   2    1   11  Nar  Car   Cl    120.002
  10    1   11  Car  Car   Cl    120.002
   1    2    3  Car  Nar  Car    120.002
   2    3    4  Nar  Car  Car    120.002
   3    4    5  Car  Car  Car    119.995
   4    5    6  Car  Car  Car    119.991
   4    5   10  Car  Car  Car    120.002
   6    5   10  Car  Car  Car    120.006
   5    6    7  Car  Car  Car    119.991
   6    7    8  Car  Car  Car    120.002
   7    8    9  Car  Car  Car    120.002
   7    8   12  Car  Car   Br    120.002
   9    8   12  Car  Car   Br    119.995
   8    9   10  Car  Car  Car    119.991
   1   10    9  Car  Car  Car    119.991
   5   10    9  Car  Car  Car    120.006
   1   10    5  Car  Car  Car    120.002


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