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2-methylpyrimidine-5-carboxylic acid
2-methylpyrimidine-5-carboxylic acid ID: B187236
CAS:5194-32-1
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(C(=O)O)cnc(nc1)C	
FORMULA: C6H6N2O2
MASS: 138.1240
EXACT MASS: 138.0429274
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7411     0.0000 
   N   3    1.2900     1.9673     0.0000 
   N   4    1.2875     1.9645     1.2879     0.0000 
   C   5    1.4900     2.2311     0.7391     0.7500     0.0000 
   C   6    0.7417     1.2843     0.7468     1.4859     1.2875     0.0000 
   C   7    0.7447     1.2875     1.4875     0.7411     1.2915     1.2864 
   O   8    1.2843     0.7417     2.5743     2.2270     2.6816     1.9621 
   O   9    1.2875     0.7447     2.2326     2.5750     2.6820     1.4859 
   C  10    2.2296     2.9708     1.2792     1.2931     0.7396     1.9628 

              C   7      O   8      O   9      C  10
              --------------------------------------------
   C   7    0.0000 
   O   8    1.4859     0.0000 
   O   9    1.9685     1.2864     0.0000 
   C  10    1.9682     3.4050     3.4038     0.0000 



ATOMIC CHARGES
   C   1    0.1179592333
   C   2    0.3907765826
   N   3   -0.2289294150
   N   4   -0.2289294150
   C   5    0.1396242810
   C   6    0.1083641939
   C   7    0.1083641939
   O   8   -0.2404401630
   O   9   -0.2404401630
   C  10    0.0736506713


BOND ANGLES
   2    1    6  Cac  Car  Car    120.021
   2    1    7  Cac  Car  Car    120.116
   6    1    7  Car  Car  Car    119.863
   1    2    8  Car  Cac O.co2    120.021
   1    2    9  Car  Cac O.co2    120.116
   8    2    9 O.co2  Cac O.co2    119.863
   5    3    6  Car  Nar  Car    120.111
   5    4    7  Car  Nar  Car    120.021
   4    5   10  Nar  Car   C3    120.466
   3    5    4  Nar  Car  Nar    119.746
   3    5   10  Nar  Car   C3    119.789
   1    6    3  Car  Car  Nar    120.143
   1    7    4  Car  Car  Nar    120.116


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