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2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
ID: BP-11926
CAS:478677-93-9
Supplier:BroadPharm

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SMILES:c1(c[nH]c2c1cccn2)C(=O)C(=O)O	
FORMULA: C9H6N2O3
MASS: 190.1555
EXACT MASS: 190.0378421
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6025     0.0000 
   C   3    0.5956     1.0679     0.0000 
   N   4    0.9708     0.5991     1.5484     0.0000 
   C   5    0.6009     0.9724     1.0666     0.9693     0.0000 
   C   6    0.9727     0.9724     1.5501     0.5996     0.6000     0.0000 
   C   7    0.9668     1.1382     0.6000     1.7255     1.5501     1.9151 
   N   8    1.5409     1.5654     2.0885     1.0979     1.0398     0.6010 
   O   9    1.0673     1.6273     0.6001     2.0318     1.3058     1.8855 
   O  10    1.0845     0.9059     1.0378     1.4885     1.6712     1.8541 
   O  11    1.5350     1.7356     1.0398     2.3260     2.0885     2.5004 
   C  12    1.0975     1.5654     1.3535     1.5380     0.6010     1.0398 
   C  13    1.7908     1.9853     2.2459     1.6188     1.1985     1.0375 
   C  14    1.6193     1.9853     1.9440     1.7890     1.0375     1.1985 

              C   7      N   8      O   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    2.5004     0.0000 
   O   9    1.0678     2.3329     0.0000 
   O  10    0.5975     2.4545     1.6034     0.0000 
   O  11    0.6010     3.0759     1.2504     1.0375     0.0000 
   C  12    1.9292     1.2000     1.3200     2.1759     2.3835     0.0000 
   C  13    2.7485     0.5975     2.3389     2.8190     3.2804     1.0378 
   C  14    2.5078     1.0378     1.9027     2.7022     2.9784     0.5975 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.6000     0.0000 



ATOMIC CHARGES
   C   1    0.0677879646
   C   2    0.1040405811
   C   3    0.2761941176
   N   4   -0.2249686388
   C   5    0.0406493871
   C   6    0.1624050958
   C   7    0.4261018703
   N   8   -0.2250771457
   O   9   -0.2794280880
   O  10   -0.2369343079
   O  11   -0.2369343079
   C  12    0.0047942777
   C  13    0.1005798633
   C  14    0.0207893307


BOND ANGLES
   2    1    3  Car  Car   C2    126.083
   2    1    5  Car  Car  Car    107.811
   3    1    5   C2  Car  Car    126.106
   1    2    4  Car  Car  Nar    107.778
   1    3    7  Car   C2  Cac    107.924
   1    3    9  Car   C2   O2    126.400
   7    3    9  Cac   C2   O2    125.676
   2    4    6  Car  Nar  Car    108.429
   1    5    6  Car  Car  Car    108.182
   1    5   12  Car  Car  Car    131.875
   6    5   12  Car  Car  Car    119.944
   5    6    8  Car  Car  Nar    119.944
   4    6    5  Nar  Car  Car    107.800
   4    6    8  Nar  Car  Nar    132.256
   3    7   10   C2  Cac O.co2    120.140
   3    7   11   C2  Cac O.co2    119.944
  10    7   11 O.co2  Cac O.co2    119.917
   6    8   13  Car  Nar  Car    119.917
   5   12   14  Car  Car  Car    119.917
   8   13   14  Nar  Car  Car    120.140
  12   14   13  Car  Car  Car    120.140


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