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methyl 6-chloropyrazine-2-carboxylate
methyl 6-chloropyrazine-2-carboxylate
ID: BP-11964
CAS:23611-75-8
Supplier:BroadPharm

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SMILES:c1(nc(Cl)cnc1)C(=O)OC	
FORMULA: C6H5ClN2O2
MASS: 172.5691
EXACT MASS: 172.0039551
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      N   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.5974     0.0000 
   C   3    0.6011     1.0375     0.0000 
   C   4    1.0375     0.6011     1.5870     0.0000 
   N   5    1.0377     1.2000     1.5863     1.0399     0.0000 
   O   6    1.0399     1.1985     0.6000     1.7996     2.0776     0.0000 
   C   7    0.6000     1.0377     1.0399     1.1985     0.5974     1.5879 
  Cl   8    1.5828     1.0375     2.0750     0.5974     1.5863     2.1600 
   O   9    1.0375     1.5828     0.5974     2.0750     1.7959     1.0377 
   C  10    1.1985     1.0399     1.7996     0.6000     0.6011     2.1630 
   C  11    1.5829     2.0708     1.0333     2.6090     2.3934     1.1949 

              C   7     Cl   8      O   9      C  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
  Cl   8    1.7959     0.0000 
   O   9    1.1985     2.6089     0.0000 
   C  10    1.0375     1.0377     2.1600     0.0000 
   C  11    1.7960     3.1083     0.5975     2.7435     0.0000 



ATOMIC CHARGES
   C   1    0.1766581139
   N   2   -0.2242433672
   C   3    0.3608486778
   C   4    0.1576152015
   N   5   -0.2380282288
   O   6   -0.2431272407
   C   7    0.1246221338
  Cl   8   -0.0596707585
   O   9   -0.4402528759
   C  10    0.1295763770
   C  11    0.2560019671


BOND ANGLES
   2    1    3  Nar  Car   C2    119.917
   2    1    7  Nar  Car  Car    120.145
   3    1    7   C2  Car  Car    119.939
   1    2    4  Car  Nar  Car    119.917
   1    3    6  Car   C2   O2    119.939
   1    3    9  Car   C2   O3    119.917
   6    3    9   O2   C2   O3    120.145
   2    4    8  Nar  Car   Cl    119.917
   2    4   10  Nar  Car  Car    119.939
   8    4   10   Cl  Car  Car    120.145
   7    5   10  Car  Nar  Car    119.917
   1    7    5  Car  Car  Nar    120.145
   3    9   11   C2   O3   C3    119.716
   4   10    5  Car  Car  Nar    119.939


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