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2-(pyrimidin-5-yl)acetic acid
2-(pyrimidin-5-yl)acetic acid ID: B187243
CAS:5267-07-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(Cc1cncnc1)O	
FORMULA: C6H6N2O2
MASS: 138.1240
EXACT MASS: 138.0429274
INTERATOMIC DISTANCES

              C   1      N   2      N   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    2.6048     0.0000 
   N   3    2.2542     1.3000     0.0000 
   O   4    0.7500     3.2745     3.0042     0.0000 
   C   5    2.6993     0.7463     0.7442     3.4313     0.0000 
   C   6    1.3035     1.3014     1.3008     1.9872     1.4917     0.0000 
   C   7    0.7504     1.9886     1.9844     1.2993     2.2417     0.7500 
   O   8    0.7525     2.7113     1.9886     1.3029     2.5940     1.5059 
   C   9    1.5043     1.4987     0.7500     2.2542     1.2885     0.7489 
   C  10    1.9869     0.7583     1.5071     2.5977     1.2993     0.7500 

              C   7      O   8      C   9      C  10
              --------------------------------------------
   C   7    0.0000 
   O   8    1.3000     0.0000 
   C   9    1.2967     1.3056     0.0000 
   C  10    1.2984     2.2559     1.3001     0.0000 



ATOMIC CHARGES
   C   1    0.3693220021
   N   2   -0.2227377540
   N   3   -0.2227377540
   O   4   -0.2452751964
   C   5    0.1989006001
   C   6    0.0274486650
   C   7    0.1434312565
   O   8   -0.2452751964
   C   9    0.0984616885
   C  10    0.0984616885


BOND ANGLES
   4    1    7 O.co2  Cac   C3    119.982
   4    1    8 O.co2  Cac O.co2    120.259
   7    1    8   C3  Cac O.co2    119.760
   5    2   10  Car  Nar  Car    119.430
   5    3    9  Car  Nar  Car    119.148
   2    5    3  Nar  Car  Nar    121.422
   7    6    9   C3  Car  Car    119.787
   7    6   10   C3  Car  Car    119.906
   9    6   10  Car  Car  Car    120.307
   1    7    6  Cac   C3  Car    120.616
   3    9    6  Nar  Car  Car    120.421
   2   10    6  Nar  Car  Car    119.272


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