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8-bromo-2-chloro-quinoline
8-bromo-2-chloro-quinoline ID: AN-31160
CAS:163485-86-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1c2nc(Cl)ccc2ccc1	10955755
FORMULA: C9H5BrClN
MASS: 242.4997
EXACT MASS: 240.9293888
INTERATOMIC DISTANCES

             Br   1     Cl   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Cl   2    3.6309     0.0000 
   N   3    2.0316     1.7320     0.0000 
   C   4    2.6838     3.0000     1.7321     0.0000 
   C   5    1.7702     2.6458     1.0001     1.0000     0.0000 
   C   6    3.0692     4.0415     2.6902     1.0416     1.7760     0.0000 
   C   7    3.5022     2.6457     2.0000     1.0001     1.7321     1.7603 
   C   8    1.0000     3.4922     1.7603     1.7761     1.0416     2.0693 
   C   9    2.7152     4.6536     3.0694     1.8001     2.0693     1.0416 
   C  10    1.7702     4.4241     2.7088     2.0693     1.8001     1.8001 
   C  11    3.6413     1.7320     1.7320     1.7321     2.0000     2.6799 
   C  12    3.0315     1.0000     1.0000     2.0000     1.7321     3.0415 
   H  13    3.6892     4.3807     3.1811     1.4558     2.3299     0.6200 
   H  14    4.0513     3.1407     2.6200     1.4158     2.2901     1.8548 
   H  15    3.2147     5.2632     3.6893     2.3593     2.6892     1.4559 
   H  16    1.8859     4.9366     3.2062     2.6893     2.3593     2.3593 
   H  17    4.2453     1.8397     2.2900     2.2901     2.6200     3.1709 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6903     0.0000 
   C   9    2.7088     1.8002     0.0000 
   C  10    3.0694     1.0417     1.0416     0.0000 
   C  11    1.0000     3.0416     3.5322     3.6767     0.0000 
   C  12    1.7320     2.6799     3.6767     3.5322     1.0000     0.0000 
   H  13    1.8710     2.6893     1.4559     2.3593     2.8620     3.3912 
   H  14    0.6200     3.1851     2.8838     3.4192     1.4158     2.2901 
   H  15    3.2062     2.3593     0.6199     1.4557     4.0814     4.2806 
   H  16    3.6893     1.4559     1.4558     0.6200     4.2806     4.0814 
   H  17    1.4157     3.6615     4.0793     4.2811     0.6200     1.4158 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    1.7531     0.0000 
   H  15    1.6658     3.2972     0.0000 
   H  16    2.8788     4.0334     1.6657     0.0000 
   H  17    3.2668     1.6199     4.6048     4.8890     0.0000 



ATOMIC CHARGES
  Br   1   -0.0480833664
  Cl   2   -0.0620033557
   N   3   -0.2341578642
   C   4    0.0015684502
   C   5    0.0865528559
   C   6   -0.0524969890
   C   7   -0.0496788574
   C   8    0.0438199458
   C   9   -0.0600287209
   C  10   -0.0456701151
   C  11   -0.0242054796
   C  12    0.1299610082
   H  13    0.0624096710
   H  14    0.0625001101
   H  15    0.0618101072
   H  16    0.0629215531
   H  17    0.0647810468


BOND ANGLES
   5    3   12  Car  Nar  Car    120.001
   5    4    6  Car  Car  Car    120.882
   5    4    7  Car  Car  Car    119.998
   6    4    7  Car  Car  Car    119.120
   3    5    4  Nar  Car  Car    119.998
   3    5    8  Nar  Car  Car    119.116
   4    5    8  Car  Car  Car    120.886
   4    6    9  Car  Car  Car    119.563
   4    6   13  Car  Car   HC    120.216
   9    6   13  Car  Car   HC    120.221
   4    7   11  Car  Car  Car    120.001
   4    7   14  Car  Car   HC    119.998
  11    7   14  Car  Car   HC    120.001
   1    8    5   Br  Car  Car    120.222
   1    8   10   Br  Car  Car    120.225
   5    8   10  Car  Car  Car    119.554
   6    9   10  Car  Car  Car    119.555
   6    9   15  Car  Car   HC    120.228
  10    9   15  Car  Car   HC    120.217
   8   10    9  Car  Car  Car    119.560
   8   10   16  Car  Car   HC    120.215
   9   10   16  Car  Car   HC    120.225
   7   11   12  Car  Car  Car    120.001
   7   11   17  Car  Car   HC    119.998
  12   11   17  Car  Car   HC    120.002
   2   12    3   Cl  Car  Nar    119.999
   2   12   11   Cl  Car  Car    120.001
   3   12   11  Nar  Car  Car    120.001


TORSION ANGLES
  12    3    5    4      0.026
  12    3    5    8    179.974
   5    3   12    2    179.974
   5    3   12   11      0.026
   6    4    5    3    179.974
   6    4    5    8      0.026
   7    4    5    3      0.026
   7    4    5    8    179.974
   5    4    6    9      0.026
   5    4    6   13    179.974
   7    4    6    9    179.974
   7    4    6   13      0.026
   5    4    7   11      0.026
   5    4    7   14    179.974
   6    4    7   11    179.974
   6    4    7   14      0.026
   3    5    8    1      0.026
   3    5    8   10    179.974
   4    5    8    1    179.974
   4    5    8   10      0.026
   4    6    9   10      0.026
   4    6    9   15    179.974
  13    6    9   10    179.974
  13    6    9   15      0.026
   4    7   11   12      0.026
   4    7   11   17    179.974
  14    7   11   12    179.974
  14    7   11   17      0.026
   1    8   10    9    179.974
   1    8   10   16      0.026
   5    8   10    9      0.026
   5    8   10   16    179.974
   6    9   10    8      0.026
   6    9   10   16    179.974
  15    9   10    8    179.974
  15    9   10   16      0.026
   7   11   12    2    179.974
   7   11   12    3      0.026
  17   11   12    2      0.026
  17   11   12    3    179.974