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Pyrimidine-5-carboxylic acid
Pyrimidine-5-carboxylic acid ID: B187185
CAS:4595-61-3
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(c1cncnc1)O	
FORMULA: C5H4N2O2
MASS: 124.0975
EXACT MASS: 124.0272774
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7458     0.0000 
   N   3    1.9686     1.2900     0.0000 
   N   4    1.9727     1.2879     1.2875     0.0000 
   O   5    0.7334     1.2827     2.2250     2.5707     0.0000 
   C   6    2.2333     1.4875     0.7447     0.7411     2.6749     0.0000 
   O   7    0.7463     1.2843     2.5743     2.2292     1.2875     2.6780 
   C   8    1.2894     0.7468     0.7417     1.4859     1.4833     1.2864 
   C   9    1.2885     0.7391     1.4900     0.7500     1.9579     1.2915 

              O   7      C   8      C   9
              ---------------------------------
   O   7    0.0000 
   C   8    1.9673     0.0000 
   C   9    1.4792     1.2875     0.0000 



ATOMIC CHARGES
   C   1    0.3907768533
   C   2    0.1179823550
   N   3   -0.2221996337
   N   4   -0.2221996337
   O   5   -0.2404401618
   C   6    0.1989242826
   O   7   -0.2404401618
   C   8    0.1087980501
   C   9    0.1087980501


BOND ANGLES
   2    1    5  Car  Cac O.co2    120.261
   2    1    7  Car  Cac O.co2    118.792
   5    1    7 O.co2  Cac O.co2    120.947
   1    2    8  Cac  Car  Car    119.505
   1    2    9  Cac  Car  Car    120.383
   8    2    9  Car  Car  Car    120.111
   6    3    8  Car  Nar  Car    119.863
   6    4    9  Car  Nar  Car    120.021
   3    6    4  Nar  Car  Nar    120.116
   2    8    3  Car  Car  Nar    120.143
   2    9    4  Car  Car  Nar    119.746


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