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methyl pyrimidine-2-carboxylate
methyl pyrimidine-2-carboxylate ID: B187252
CAS:34253-03-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(C(=O)OC)ncccn1	
FORMULA: C6H6N2O2
MASS: 138.1240
EXACT MASS: 138.0429274
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    0.7391     1.2879     1.2917     0.0000 
   O   5    1.3065     0.7546     1.5000     1.9795     0.0000 
   O   6    1.2993     0.7504     1.9787     1.4917     1.3000     0.0000 
   C   7    1.4917     2.2417     1.2951     1.2993     2.7023     2.6982 
   C   8    1.2951     1.9818     1.4978     0.7583     2.6016     2.2500 
   C   9    1.2963     1.9794     0.7500     1.5008     2.2500     2.5955 
   C  10    1.4936     1.2917     2.2399     1.2921     1.9792     0.7432 

              C   7      C   8      C   9      C  10
              --------------------------------------------
   C   7    0.0000 
   C   8    0.7463     0.0000 
   C   9    0.7504     1.3000     0.0000 
   C  10    2.5914     1.9845     2.6995     0.0000 



ATOMIC CHARGES
   C   1    0.2398186375
   C   2    0.3777639276
   N   3   -0.2195698525
   N   4   -0.2195698525
   O   5   -0.2414152398
   O   6   -0.4392122532
   C   7    0.0413692441
   C   8    0.1023807498
   C   9    0.1023807498
   C  10    0.2560538892


BOND ANGLES
   2    1    3   C2  Car  Nar    119.430
   2    1    4   C2  Car  Nar    119.746
   3    1    4  Nar  Car  Nar    120.824
   1    2    5  Car   C2   O2    120.528
   1    2    6  Car   C2   O3    119.982
   5    2    6   O2   C2   O3    119.491
   1    3    9  Car  Nar  Car    120.064
   1    4    8  Car  Nar  Car    119.746
   2    6   10   C2   O3   C3    119.717
   8    7    9  Car  Car  Car    120.589
   4    8    7  Nar  Car  Car    119.430
   3    9    7  Nar  Car  Car    119.348


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