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methyl 3-aminopyrazine-2-carboxylate
methyl 3-aminopyrazine-2-carboxylate
ID: BP-11960
CAS:16298-03-6
Supplier:BroadPharm

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SMILES:c1(C(=O)OC)c(nccn1)N	
FORMULA: C6H7N3O2
MASS: 153.1387
EXACT MASS: 153.0538265
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      N   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5975     0.0000 
   C   3    0.6000     1.0378     0.0000 
   N   4    0.6010     1.0375     1.0398     0.0000 
   N   5    1.0398     1.5863     0.6010     1.2000     0.0000 
   O   6    1.0378     0.6000     1.5865     1.1985     2.0776     0.0000 
   N   7    1.0341     1.1958     0.5954     1.5831     1.0375     1.7958 
   O   8    1.0375     0.6010     1.1985     1.5869     1.7995     1.0398 
   C   9    1.0375     1.5829     1.1985     0.5975     1.0378     1.7960 
   C  10    1.1985     1.7960     1.0375     1.0378     0.5975     2.1600 
   C  11    1.5870     1.0417     1.7996     2.0792     2.4006     1.2021 

              N   7      O   8      C   9      C  10      C  11
              -------------------------------------------------------
   N   7    0.0000 
   O   8    1.0362     0.0000 
   C   9    1.7939     2.0750     0.0000 
   C  10    1.5821     2.1600     0.6000     0.0000 
   C  11    1.5859     0.6011     2.6132     2.7475     0.0000 



ATOMIC CHARGES
   C   1    0.1914847047
   C   2    0.3621752810
   C   3    0.1939303861
   N   4   -0.2329736149
   N   5   -0.2228557745
   O   6   -0.2430770811
   N   7   -0.1053485463
   O   8   -0.4402218302
   C   9    0.1198170706
   C  10    0.1210668454
   C  11    0.2560025592


BOND ANGLES
   2    1    3   C2  Car  Car    120.140
   2    1    4   C2  Car  Nar    119.917
   3    1    4  Car  Car  Nar    119.944
   1    2    6  Car   C2   O2    120.140
   1    2    8  Car   C2   O3    119.917
   6    2    8   O2   C2   O3    119.944
   1    3    5  Car  Car  Nar    119.944
   1    3    7  Car  Car  Npl    119.790
   5    3    7  Nar  Car  Npl    120.266
   1    4    9  Car  Nar  Car    119.917
   3    5   10  Car  Nar  Car    119.917
   2    8   11   C2   O3   C3    120.118
   4    9   10  Nar  Car  Car    120.140
   5   10    9  Nar  Car  Car    120.140


TORSION ANGLES
   6    2    1    3    179.974
   6    2    1    4      0.026
   8    2    1    3      0.026
   8    2    1    4    179.974
   5    3    1    2    179.974
   5    3    1    4      0.026
   7    3    1    2      0.026
   7    3    1    4    179.974
   9    4    1    2    179.974
   9    4    1    3      0.026
  10    5    3    1      0.026
  10    5    3    7    179.974
  11    8    2    1    179.974
  11    8    2    6      0.026
  10    9    4    1      0.026
   5   10    9    4      0.026
   3    5   10    9      0.026