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2-(2-oxo-1-pyridyl)acetic acid
2-(2-oxo-1-pyridyl)acetic acid ID: AN-40175
CAS:56546-36-2
Supplier:AN PharmaTech Co Ltd

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SMILES:O=c1n(CC(=O)O)cccc1	565316
FORMULA: C7H7NO3
MASS: 153.1354
EXACT MASS: 153.0425931
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.6056     0.0000 
   O   3    3.6055     1.7320     0.0000 
   N   4    1.7320     2.6458     2.0000     0.0000 
   C   5    2.0000     1.7321     1.7321     1.0000     0.0000 
   C   6    1.0000     3.4641     3.0000     1.0000     1.7320     0.0000 
   C   7    2.6458     3.0000     1.7320     1.0001     1.7321     1.7321 
   C   8    1.7320     4.3589     3.6056     1.7320     2.6457     1.0000 
   C   9    3.0000     4.0000     2.6457     1.7321     2.6458     2.0000 
   C  10    2.6457     4.5826     3.4641     2.0000     3.0000     1.7320 
   C  11    3.0000     1.0000     1.0000     1.7321     1.0001     2.6458 
   H  12    1.4332     2.1829     2.3451     1.0812     0.6199     1.4155 
   H  13    2.1943     1.4156     2.0295     1.5967     0.6200     2.1829 
   H  14    3.1408     2.7431     1.2347     1.4158     1.8397     2.2901 
   H  15    1.8397     4.8708     4.2100     2.2900     3.1407     1.4158 
   H  16    3.6200     4.3433     2.8292     2.2901     3.1408     2.6200 
   H  17    3.1407     5.1927     4.0131     2.6200     3.6200     2.2901 
   H  18    4.2100     0.6200     1.8397     3.1408     2.2901     4.0130 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    1.7321     1.0000     1.0001     0.0000 
   C  11    2.0000     3.4641     3.0000     3.6056     0.0000 
   H  12    2.0295     2.4059     2.8113     2.9560     1.5968     0.0000 
   H  13    2.3451     3.1512     3.2657     3.5889     1.0813     0.7971 
   H  14    0.6200     2.6200     1.4158     2.2901     1.7732     2.2859 
   H  15    2.6200     0.6200     2.2901     1.4157     4.0130     2.8161 
   H  16    1.4158     2.2901     0.6200     1.4158     3.3533     3.3700 
   H  17    2.2901     1.4158     1.4158     0.6200     4.2101     3.5650 
   H  18    3.3533     4.8708     4.3433     5.0104     1.4158     2.7806 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.3980     0.0000 
   H  15    3.5955     3.2400     0.0000 
   H  16    3.7574     1.6200     2.8059     0.0000 
   H  17    4.2079     2.8059     1.6199     1.6200     0.0000 
   H  18    2.0285     3.0000     5.4053     4.6200     5.6083     0.0000 




ATOMIC CHARGES
   O   1   -0.2676855091
   O   2   -0.4793747590
   O   3   -0.2489926733
   N   4   -0.3044834931
   C   5    0.1229521488
   C   6    0.2517598097
   C   7    0.0085226517
   C   8    0.0029977685
   C   9   -0.0453021099
   C  10   -0.0552685632
   C  11    0.3247885063
   H  12    0.0608236999
   H  13    0.0608236999
   H  14    0.0810014573
   H  15    0.0671557908
   H  16    0.0632038334
   H  17    0.0619673420
   H  18    0.2951103992


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


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