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3-chloropyrazine-2-carboxylic acid
3-chloropyrazine-2-carboxylic acid
ID: BP-11738
CAS:27398-39-6
Supplier:BroadPharm

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SMILES:c1(C(=O)O)c(nccn1)Cl	
FORMULA: C5H3ClN2O2
MASS: 158.5425
EXACT MASS: 157.9883050
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      N   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5974     0.0000 
   C   3    0.6000     1.0377     0.0000 
   N   4    0.6011     1.0375     1.0399     0.0000 
   N   5    1.0399     1.5863     0.6011     1.2000     0.0000 
   O   6    1.0342     0.5959     1.5826     1.1965     2.0740     0.0000 
  Cl   7    1.0377     1.2000     0.5974     1.5863     1.0375     1.7959 
   O   8    1.0333     0.5975     1.1949     1.5829     1.7960     1.0342 
   C   9    1.0417     1.5869     1.2021     0.6010     1.0398     1.7975 
   C  10    1.2021     1.7995     1.0417     1.0398     0.6010     2.1601 

             Cl   7      O   8      C   9      C  10
              --------------------------------------------
  Cl   7    0.0000 
   O   8    1.0378     0.0000 
   C   9    1.7995     2.0750     0.0000 
   C  10    1.5869     2.1600     0.6000     0.0000 



ATOMIC CHARGES
   C   1    0.1892441319
   C   2    0.4074455005
   C   3    0.1624107178
   N   4   -0.2333165060
   N   5   -0.2290386756
   O   6   -0.2387607584
  Cl   7   -0.0594985827
   O   8   -0.2387607584
   C   9    0.1197822385
   C  10    0.1204926924


BOND ANGLES
   2    1    3  Cac  Car  Car    120.145
   2    1    4  Cac  Car  Nar    119.917
   3    1    4  Car  Car  Nar    119.939
   1    2    6  Car  Cac O.co2    120.145
   1    2    8  Car  Cac O.co2    119.716
   6    2    8 O.co2  Cac O.co2    120.140
   1    3    5  Car  Car  Nar    119.939
   1    3    7  Car  Car   Cl    120.145
   5    3    7  Nar  Car   Cl    119.917
   1    4    9  Car  Nar  Car    120.118
   3    5   10  Car  Nar  Car    120.118
   4    9   10  Nar  Car  Car    119.944
   5   10    9  Nar  Car  Car    119.944


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
  10    9    4    1      0.026
   5   10    9    4      0.026
   3    5   10    9      0.026