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Pyrimidine-2-carboxylic acid
Pyrimidine-2-carboxylic acid ID: B187253
CAS:31519-62-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(C(=O)O)ncccn1	
FORMULA: C5H4N2O2
MASS: 124.0975
EXACT MASS: 124.0272774
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7500     0.0000 
   N   3    0.7463     1.2921     0.0000 
   N   4    0.7426     1.2900     1.2958     0.0000 
   O   5    1.3065     0.7546     1.5000     1.9822     0.0000 
   O   6    1.2993     0.7504     1.9787     1.4917     1.3000     0.0000 
   C   7    1.4918     2.2417     1.2931     1.3035     2.7013     2.6993 
   C   8    1.2972     1.9831     1.5014     0.7583     2.6037     2.2500 
   C   9    1.2942     1.9780     0.7500     1.5008     2.2500     2.5935 

              C   7      C   8      C   9
              ---------------------------------
   C   7    0.0000 
   C   8    0.7535     0.0000 
   C   9    0.7432     1.3000     0.0000 



ATOMIC CHARGES
   C   1    0.2439692556
   C   2    0.4229768971
   N   3   -0.2194541570
   N   4   -0.2194541570
   O   5   -0.2370859930
   O   6   -0.2370859930
   C   7    0.0413692581
   C   8    0.1023824446
   C   9    0.1023824446


BOND ANGLES
   2    1    3  Cac  Car  Nar    119.430
   2    1    4  Cac  Car  Nar    119.589
   3    1    4  Nar  Car  Nar    120.981
   1    2    5  Car  Cac O.co2    120.528
   1    2    6  Car  Cac O.co2    119.982
   5    2    6 O.co2  Cac O.co2    119.491
   1    3    9  Car  Nar  Car    119.751
   1    4    8  Car  Nar  Car    119.589
   8    7    9  Car  Car  Car    120.579
   4    8    7  Nar  Car  Car    119.120
   3    9    7  Nar  Car  Car    119.981


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