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7-bromoisoquinolin-1(2H)-one
7-bromoisoquinolin-1(2H)-one
ID: BP-11869
CAS:223671-15-6
Supplier:BroadPharm

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SMILES:c1(=O)c2c(cc[nH]1)ccc(c2)Br	
FORMULA: C9H6BrNO
MASS: 224.0540
EXACT MASS: 222.9632758
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6010     0.0000 
   N   3    0.6011     1.0417     0.0000 
   C   4    1.0398     0.6000     1.2021     0.0000 
   C   5    1.0399     1.2021     0.6000     1.0417     0.0000 
   C   6    1.0375     0.5975     1.5870     1.0378     1.7996     0.0000 
   O   7    0.6000     1.0398     1.0399     1.5878     1.5879     1.1985 
   C   8    1.2000     1.0398     1.0399     0.6010     0.6011     1.5863 
   C   9    1.5863     1.0378     1.7996     0.5975     1.5870     1.2000 
   C  10    1.5869     1.0375     2.0792     1.1985     2.1640     0.6010 
   C  11    1.7995     1.1985     2.1640     1.0375     2.0792     1.0398 
  Br  12    2.0750     1.5829     2.6132     1.7960     2.7475     1.0375 

              O   7      C   8      C   9      C  10      C  11     Br  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.8000     0.0000 
   C   9    2.0776     1.0375     0.0000 
   C  10    1.7995     1.7995     1.0398     0.0000 
   C  11    2.1629     1.5869     0.6010     0.6000     0.0000 
  Br  12    2.1600     2.3970     1.5863     0.5975     1.0378     0.0000 




ATOMIC CHARGES
   C   1    0.2792021058
   C   2    0.0583981201
   N   3   -0.2063354091
   C   4    0.0062208542
   C   5    0.1022018143
   C   6    0.0114889660
   O   7   -0.2651967486
   C   8    0.0208921446
   C   9    0.0007066321
   C  10    0.0347183563
   C  11    0.0067001026
  Br  12   -0.0489969385


BOND ANGLES
   2    1    3  Car  Car  Nar    120.118
   2    1    7  Car  Car   O2    119.944
   3    1    7  Nar  Car   O2    119.939
   1    2    4  Car  Car  Car    119.944
   1    2    6  Car  Car  Car    119.917
   4    2    6  Car  Car  Car    120.140
   1    3    5  Car  Nar  Car    119.939
   2    4    9  Car  Car  Car    120.140
   2    4    8  Car  Car  Car    119.944
   8    4    9  Car  Car  Car    119.917
   3    5    8  Nar  Car  Car    119.939
   2    6   10  Car  Car  Car    119.917
   4    8    5  Car  Car  Car    120.118
   4    9   11  Car  Car  Car    119.917
   6   10   12  Car  Car   Br    119.917
   6   10   11  Car  Car  Car    119.944
  11   10   12  Car  Car   Br    120.140
   9   11   10  Car  Car  Car    119.944


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