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5-bromopyrimidine-2-carbonitrile
5-bromopyrimidine-2-carbonitrile ID: B187228
CAS:38275-57-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ncc(cn1)Br)C#N	
FORMULA: C5H2BrN3
MASS: 183.9935
EXACT MASS: 182.9432091
INTERATOMIC DISTANCES

              C   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.4958     0.0000 
   N   3    0.7463     1.9727     0.0000 
   N   4    0.7463     1.9727     1.3000     0.0000 
   C   5    0.7500     0.7458     1.2921     1.2921     0.0000 
   C   6    1.4792     2.9750     1.2885     1.2885     2.2292     0.0000 
   C   7    1.2885     2.6881     0.7458     1.4987     1.9727     0.7463 
   C   8    1.2885     2.6881     1.4987     0.7458     1.9727     0.7463 
  Br   9    2.2292     3.7250     1.9727     1.9727     2.9792     0.7500 

              C   7      C   8     Br   9
              ---------------------------------
   C   7    0.0000 
   C   8    1.3000     0.0000 
  Br   9    1.2921     1.2921     0.0000 



ATOMIC CHARGES
   C   1    0.2331615141
   N   2   -0.1876249390
   N   3   -0.2157566704
   N   4   -0.2157566704
   C   5    0.1399430154
   C   6    0.0728959221
   C   7    0.1094474799
   C   8    0.1094474799
  Br   9   -0.0457571317


BOND ANGLES
   3    1    4  Nar  Car  Nar    121.141
   3    1    5  Nar  Car   C1    119.430
   4    1    5  Nar  Car   C1    119.430
   1    3    7  Car  Nar  Car    119.430
   1    4    8  Car  Nar  Car    119.430
   1    5    2  Car   C1   N1    179.974
   8    6    9  Car  Car   Br    119.430
   7    6    8  Car  Car  Car    121.141
   7    6    9  Car  Car   Br    119.430
   3    7    6  Nar  Car  Car    119.430
   4    8    6  Nar  Car  Car    119.430


TORSION ANGLES
   7    3    1    4      0.026
   7    3    1    5    179.974
   8    4    1    3      0.026
   8    4    1    5    179.974
   2    5    1    3    180.000
   2    5    1    4    180.000
   9    6    8    4    179.974
   7    6    8    4      0.026
   6    7    3    1      0.026
   6    8    4    1      0.026
   3    7    6    8      0.026
   3    7    6    9    179.974