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2-Amino-5-bromopyrazine
2-Amino-5-bromopyrazine ID: API-34400
CAS:59489-71-3
Supplier:APIchem

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SMILES:Brc1ncc(nc1)N	ChemMol.com
FORMULA: C4H4BrN3
MASS: 173.9987
EXACT MASS: 172.9588591
INTERATOMIC DISTANCES

             Br   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   N   2    2.6457     0.0000 
   N   3    1.7320     2.0000     0.0000 
   N   4    4.0000     1.7321     2.6458     0.0000 
   C   5    2.9999     1.0000     1.7320     1.0001     0.0000 
   C   6    2.6457     1.7320     1.0000     1.7321     1.0000     0.0000 
   C   7    1.7320     1.0000     1.7320     2.6458     1.7320     2.0000 
   C   8    1.0000     1.7320     1.0000     3.0000     2.0000     1.7320 
   H   9    3.1408     2.2901     1.4158     1.8397     1.4158     0.6201 
   H  10    1.8397     1.4158     2.2901     3.1409     2.2901     2.6200 
   H  11    4.3433     2.2901     2.8292     0.6200     1.4158     1.8397 
   H  12    4.3433     1.8397     3.1408     0.6200     1.4158     2.2901 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   H   9    2.6200     2.2901     0.0000 
   H  10    0.6201     1.4158     3.2401     0.0000 
   H  11    3.1408     3.3533     1.7320     3.6740     0.0000 
   H  12    2.8292     3.3533     2.4522     3.2380     1.0739     0.0000 




ATOMIC CHARGES
  Br   1   -0.0271227372
   N   2   -0.2365431819
   N   3   -0.2433179409
   N   4   -0.3419383554
   C   5    0.1344748674
   C   6    0.0683278826
   C   7    0.0620279375
   C   8    0.1243878480
   H   9    0.0864823432
   H  10    0.0857215135
   H  11    0.1437499116
   H  12    0.1437499116


BOND ANGLES
   5    2    7  Car  Nar  Car    119.999
   6    3    8  Car  Nar  Car    119.999
   5    4   11  Car  Npl   HC    120.000
   5    4   12  Car  Npl   HC    119.998
  11    4   12   HC  Npl   HC    120.002
   2    5    4  Nar  Car  Npl    120.001
   2    5    6  Nar  Car  Car    120.001
   4    5    6  Npl  Car  Car    119.998
   3    6    5  Nar  Car  Car    120.001
   3    6    9  Nar  Car   HC    120.002
   5    6    9  Car  Car   HC    119.997
   2    7    8  Nar  Car  Car    120.001
   2    7   10  Nar  Car   HC    120.002
   8    7   10  Car  Car   HC    119.997
   1    8    3   Br  Car  Nar    119.999
   1    8    7   Br  Car  Car    120.001
   3    8    7  Nar  Car  Car    120.001


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