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3-amino-6-phenylpyrazine-2-carboxylic acid
3-amino-6-phenylpyrazine-2-carboxylic acid
ID: BP-11769
Supplier:BroadPharm

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SMILES:c1(nc(cnc1N)c1ccccc1)C(=O)O	
FORMULA: C11H9N3O2
MASS: 215.2081
EXACT MASS: 215.0694765
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6010     0.0000 
   C   3    0.6000     1.0398     0.0000 
   C   4    0.5954     1.0375     1.0341     0.0000 
   N   5    1.0398     1.2000     0.6010     1.5831     0.0000 
   C   6    1.0375     0.5975     1.1985     1.5821     1.0378     0.0000 
   C   7    1.1985     1.0378     1.0375     1.7939     0.5975     0.6000 
   O   8    1.0341     1.1964     1.5825     0.6000     2.0740     1.7939 
   C   9    1.5861     1.0375     1.7974     2.0750     1.5831     0.5989 
   N  10    1.0378     1.5863     0.5975     1.1958     1.0375     1.7960 
   O  11    1.0375     1.5869     1.1985     0.5989     1.7995     2.0750 
   C  12    2.0750     1.5837     2.1588     2.6090     1.7939     1.0375 
   C  13    1.7974     1.1964     2.1600     2.1600     2.0740     1.0362 
   C  14    2.6126     2.0750     2.7460     3.1125     2.3949     1.5861 
   C  15    2.3949     1.7939     2.7442     2.7435     2.6092     1.5831 
   C  16    2.7460     2.1588     2.9959     3.1698     2.7442     1.7974 

              C   7      O   8      C   9      N  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.1571     0.0000 
   C   9    1.0362     2.1600     0.0000 
   N  10    1.5829     1.7958     2.3949     0.0000 
   O  11    2.1600     1.0362     2.6126     1.0398     0.0000 
   C  12    1.1964     2.7435     0.5975     2.7421     3.1125     0.0000 
   C  13    1.5839     2.0750     0.6000     2.7442     2.7460     1.0378 
   C  14    1.7974     3.1698     1.0375     3.3343     3.6453     0.6010 
   C  15    2.0740     2.6090     1.0378     3.3331     3.3343     1.2000 
   C  16    2.1600     3.1125     1.1985     3.5934     3.7421     1.0398 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    1.1985     0.0000 
   C  15    0.5975     1.0398     0.0000 
   C  16    1.0375     0.6000     0.6010     0.0000 



ATOMIC CHARGES
   C   1    0.1955728491
   N   2   -0.2344502141
   C   3    0.1940713516
   C   4    0.4079663298
   N   5   -0.2229069263
   C   6    0.1007162148
   C   7    0.1194771845
   O   8   -0.2387412855
   C   9    0.0191906678
   N  10   -0.1053466167
   O  11   -0.2387412855
   C  12    0.0015460048
   C  13    0.0015460048
   C  14    0.0000492450
   C  15    0.0000492450
   C  16    0.0000012312


BOND ANGLES
   2    1    3  Nar  Car  Car    119.944
   2    1    4  Nar  Car  Cac    120.266
   3    1    4  Car  Car  Cac    119.790
   1    2    6  Car  Nar  Car    119.917
   1    3    5  Car  Car  Nar    119.944
   1    3   10  Car  Car  Npl    120.140
   5    3   10  Nar  Car  Npl    119.917
   1    4    8  Car  Cac O.co2    119.790
   1    4   11  Car  Cac O.co2    120.614
   8    4   11 O.co2  Cac O.co2    119.595
   3    5    7  Car  Nar  Car    119.917
   2    6    7  Nar  Car  Car    120.140
   2    6    9  Nar  Car  Car    120.265
   7    6    9  Car  Car  Car    119.595
   5    7    6  Nar  Car  Car    120.140
   6    9   12  Car  Car  Car    120.265
   6    9   13  Car  Car  Car    119.595
  12    9   13  Car  Car  Car    120.140
   9   12   14  Car  Car  Car    119.917
   9   13   15  Car  Car  Car    120.140
  12   14   16  Car  Car  Car    119.944
  13   15   16  Car  Car  Car    119.917
  14   16   15  Car  Car  Car    119.944


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