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3,6-Dimethylpyrazinecarboxylic acid
3,6-Dimethylpyrazinecarboxylic acid ID: API-45733
CAS:2435-46-3
Supplier:APIchem

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SMILES:c1(nc(cnc1C)C)C(=O)O	ChemMol.com
FORMULA: C7H8N2O2
MASS: 152.1506
EXACT MASS: 152.0585775
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.2543     0.0000 
   C   3    1.2507     2.1708     0.0000 
   N   4    2.1676     2.5000     3.3109     0.0000 
   C   5    1.2500     2.1676     2.1654     1.2543     0.0000 
   O   6    2.1654     2.5050     1.2500     4.3330     3.3074     0.0000 
   C   7    2.1667     1.2471     3.3096     2.1634     2.5014     3.7521 
   C   8    2.5014     2.1634     3.7521     1.2471     2.1667     4.5087 
   O   9    2.1625     3.3096     1.2471     3.7521     2.4978     2.1634 
   C  10    2.1654     3.3109     2.5000     2.1708     1.2507     3.7500 
   C  11    3.3096     2.1625     4.3333     3.3055     3.7521     4.5100 

              C   7      C   8      O   9      C  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    1.2500     0.0000 
   O   9    4.3292     4.5060     0.0000 
   C  10    3.7521     3.3096     2.1634     0.0000 
   C  11    1.2507     2.1654     5.4485     5.0027     0.0000 



ATOMIC CHARGES
   C   1    0.1739479397
   N   2   -0.2403583333
   C   3    0.4062390956
   N   4   -0.2451779405
   C   5    0.0834827873
   O   6   -0.2388051907
   C   7    0.0786582786
   C   8    0.1131171196
   O   9   -0.2388051907
   C  10    0.0539372983
   C  11    0.0537641359


BOND ANGLES
   2    1    3  Nar  Car  Cac    120.131
   2    1    5  Nar  Car  Car    119.887
   3    1    5  Cac  Car  Car    119.982
   1    2    7  Car  Nar  Car    120.037
   1    3    6  Car  Cac O.co2    119.982
   1    3    9  Car  Cac O.co2    119.941
   6    3    9 O.co2  Cac O.co2    120.077
   5    4    8  Car  Nar  Car    120.037
   1    5    4  Car  Car  Nar    119.887
   4    5   10  Nar  Car   C3    120.131
   1    5   10  Car  Car   C3    119.982
   2    7    8  Nar  Car  Car    120.077
   2    7   11  Nar  Car   C3    119.941
   8    7   11  Car  Car   C3    119.982
   4    8    7  Nar  Car  Car    120.077


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