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2-(3,5-dichloro-4-oxo-1-pyridyl)acetic acid
2-(3,5-dichloro-4-oxo-1-pyridyl)acetic acid ID: AN-11753
CAS:56187-37-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cn(CC(=O)O)cc(Cl)c1=O	92052
FORMULA: C7H5Cl2NO3
MASS: 222.0255
EXACT MASS: 220.9646484
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    3.4641     0.0000 
   O   3    4.5826     5.1962     0.0000 
   O   4    2.0000     2.0000     5.5678     0.0000 
   O   5    3.0000     4.5826     1.7320     4.3589     0.0000 
   N   6    2.6458     2.6457     2.6458     3.0000     2.0000     0.0000 
   C   7    3.4641     3.4641     1.7321     4.0000     1.7321     1.0000 
   C   8    1.7320     3.0000     3.0000     2.6458     1.7320     1.0001 
   C   9    3.0000     1.7320     3.4641     2.6457     3.0000     1.0000 
   C  10    2.6458     1.0000     4.3589     1.7320     3.6056     1.7320 
   C  11    1.0000     2.6458     4.0000     1.7321     2.6457     1.7321 
   C  12    1.7321     1.7320     4.5826     1.0000     3.4641     2.0000 
   C  13    3.6055     4.3589     1.0000     4.5826     1.0000     1.7321 
   H  14    4.0761     3.8917     1.4156     4.5875     2.0295     1.5967 
   H  15    3.7220     3.1021     2.1829     3.9399     2.3451     1.0812 
   H  16    3.6200     1.8397     3.5192     3.1407     3.3533     1.4157 
   H  17    1.8397     3.6200     2.7431     3.1408     1.2347     1.4158 
   H  18    4.8212     5.7415     0.6200     5.9770     1.8397     3.1408 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7320     1.7321     0.0000 
   C  10    2.6457     2.0000     1.0000     0.0000 
   C  11    2.6458     1.0000     2.0000     1.7321     0.0000 
   C  12    3.0000     1.7321     1.7320     1.0000     1.0001     0.0000 
   C  13    1.0001     2.0000     2.6458     3.4641     3.0000     3.6056 
   H  14    0.6200     2.3451     2.1829     3.1512     3.2657     3.5889 
   H  15    0.6199     2.0295     1.4155     2.4059     2.8113     2.9560 
   H  16    1.8396     2.2901     0.6200     1.4158     2.6200     2.2900 
   H  17    1.8397     0.6200     2.2901     2.6200     1.4158     2.2901 
   H  18    2.2901     3.3533     4.0130     4.8708     4.3433     5.0104 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    1.0813     0.0000 
   H  15    1.5968     0.7971     0.0000 
   H  16    2.8292     2.1355     1.3414     0.0000 
   H  17    1.7732     2.3980     2.2859     2.8059     0.0000 
   H  18    1.4158     2.0285     2.7806     4.1077     3.0000     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0780204081
  Cl   2   -0.0780204081
   O   3   -0.4793757987
   O   4   -0.2846993695
   O   5   -0.2489943392
   N   6   -0.3396354949
   C   7    0.1196995181
   C   8    0.0272912828
   C   9    0.0272912828
   C  10    0.1050725038
   C  11    0.1050725038
   C  12    0.2181223707
   C  13    0.3246724820
   H  14    0.0607100781
   H  15    0.0607100781
   H  16    0.0824966626
   H  17    0.0824966626
   H  18    0.2951103933


BOND ANGLES
  13    3   18   C2   O3   HO    120.002
   7    6    8   C3  Nar  Car    119.998
   7    6    9   C3  Nar  Car    120.001
   8    6    9  Car  Nar  Car    120.001
   6    7   13  Nar   C3   C2    119.998
   6    7   14  Nar   C3   HC    160.004
   6    7   15  Nar   C3   HC     79.995
  13    7   14   C2   C3   HC     79.998
  13    7   15   C2   C3   HC    160.007
  14    7   15   HC   C3   HC     80.009
   6    8   11  Nar  Car  Car    119.998
   6    8   17  Nar  Car   HC    120.000
  11    8   17  Car  Car   HC    120.002
   6    9   10  Nar  Car  Car    120.001
   6    9   16  Nar  Car   HC    119.998
  10    9   16  Car  Car   HC    120.002
   2   10    9   Cl  Car  Car    120.001
   2   10   12   Cl  Car  Car    119.999
   9   10   12  Car  Car  Car    120.001
   1   11    8   Cl  Car  Car    120.001
   1   11   12   Cl  Car  Car    120.001
   8   11   12  Car  Car  Car    119.998
   4   12   10   O2  Car  Car    120.001
   4   12   11   O2  Car  Car    119.998
  10   12   11  Car  Car  Car    120.001
   3   13    5   O3   C2   O2    120.001
   3   13    7   O3   C2   C3    119.998
   5   13    7   O2   C2   C3    120.001


TORSION ANGLES
  18    3   13    5      0.026
  18    3   13    7    179.974
   8    6    7   13      0.026
   8    6    7   14    179.974
   8    6    7   15    179.974
   9    6    7   13    179.974
   9    6    7   14      0.026
   9    6    7   15      0.026
   7    6    8   11    179.974
   7    6    8   17      0.026
   9    6    8   11      0.026
   9    6    8   17    179.974
   7    6    9   10    179.974
   7    6    9   16      0.026
   8    6    9   10      0.026
   8    6    9   16    179.974
   6    7   13    3    179.974
   6    7   13    5      0.026
  14    7   13    3      0.026
  14    7   13    5    179.974
  15    7   13    3      0.026
  15    7   13    5    179.974
   6    8   11    1    179.974
   6    8   11   12      0.026
  17    8   11    1      0.026
  17    8   11   12    179.974
   6    9   10    2    179.974
   6    9   10   12      0.026
  16    9   10    2      0.026
  16    9   10   12    179.974
   2   10   12    4      0.026
   2   10   12   11    179.974
   9   10   12    4    179.974
   9   10   12   11      0.026
   1   11   12    4      0.026
   1   11   12   10    179.974
   8   11   12    4    179.974
   8   11   12   10      0.026