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3-bromocinnoline
3-bromocinnoline ID: AN-36649
CAS:78593-33-6
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1nnc2c(cccc2)c1	12678051
FORMULA: C8H5BrN2
MASS: 209.0427
EXACT MASS: 207.9636102
INTERATOMIC DISTANCES

             Br   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   N   2    2.6457     0.0000 
   N   3    1.7320     1.0000     0.0000 
   C   4    2.6458     1.7321     2.0000     0.0000 
   C   5    3.0000     1.0001     1.7321     1.0000     0.0000 
   C   6    3.4922     2.6903     3.0416     1.0416     1.7761     0.0000 
   C   7    4.0415     1.7603     2.6799     1.7761     1.0416     2.0694 
   C   8    1.7320     2.0000     1.7320     1.0001     1.7321     1.7603 
   C   9    4.4241     3.0694     3.6767     1.8001     2.0693     1.0417 
   C  10    4.6536     2.7088     3.5322     2.0693     1.8001     1.8002 
   C  11    1.0000     1.7320     1.0000     1.7321     2.0000     2.6799 
   H  12    3.5457     3.1811     3.3912     1.4558     2.3299     0.6199 
   H  13    4.3807     1.8710     2.8620     2.3299     1.4558     2.6893 
   H  14    1.8396     2.6200     2.2901     1.4158     2.2901     1.8548 
   H  15    4.9366     3.6893     4.2806     2.3593     2.6893     1.4559 
   H  16    5.2633     3.2062     4.0814     2.6893     2.3593     2.3594 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6903     0.0000 
   C   9    1.8002     2.7088     0.0000 
   C  10    1.0417     3.0694     1.0416     0.0000 
   C  11    3.0416     1.0000     3.5322     3.6767     0.0000 
   H  12    2.6893     1.8710     1.4559     2.3593     2.8620     0.0000 
   H  13    0.6199     3.1811     2.3593     1.4559     3.3912     3.3092 
   H  14    3.1851     0.6200     2.8838     3.4192     1.4158     1.7531 
   H  15    2.3594     3.2062     0.6200     1.4558     4.0814     1.6658 
   H  16    1.4559     3.6893     1.4558     0.6200     4.2806     2.8788 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    3.7142     0.0000 
   H  15    2.8788     3.2971     0.0000 
   H  16    1.6658     4.0334     1.6658     0.0000 



ATOMIC CHARGES
  Br   1   -0.0267971642
   N   2   -0.1482169836
   N   3   -0.1418250428
   C   4    0.0046768829
   C   5    0.0933747787
   C   6   -0.0524274240
   C   7   -0.0339635442
   C   8   -0.0182959055
   C   9   -0.0610713059
   C  10   -0.0596611879
   C  11    0.1291379800
   H  12    0.0624105417
   H  13    0.0639448491
   H  14    0.0651126003
   H  15    0.0617774497
   H  16    0.0618234757


BOND ANGLES
   3    2    5  Nar  Nar  Car    120.001
   2    3   11  Nar  Nar  Car    120.001
   5    4    6  Car  Car  Car    120.886
   5    4    8  Car  Car  Car    119.998
   6    4    8  Car  Car  Car    119.116
   2    5    4  Nar  Car  Car    119.998
   2    5    7  Nar  Car  Car    119.116
   4    5    7  Car  Car  Car    120.886
   4    6    9  Car  Car  Car    119.554
   4    6   12  Car  Car   HC    120.221
   9    6   12  Car  Car   HC    120.225
   5    7   10  Car  Car  Car    119.554
   5    7   13  Car  Car   HC    120.221
  10    7   13  Car  Car   HC    120.225
   4    8   11  Car  Car  Car    120.001
   4    8   14  Car  Car   HC    119.998
  11    8   14  Car  Car   HC    120.001
   6    9   10  Car  Car  Car    119.560
   6    9   15  Car  Car   HC    120.215
  10    9   15  Car  Car   HC    120.225
   7   10    9  Car  Car  Car    119.560
   7   10   16  Car  Car   HC    120.215
   9   10   16  Car  Car   HC    120.225
   1   11    3   Br  Car  Nar    120.001
   1   11    8   Br  Car  Car    119.999
   3   11    8  Nar  Car  Car    120.001


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