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3-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)propanoic acid
3-(7-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)propanoic acid
ID: BP-11581
Supplier:BroadPharm

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SMILES:c1ccc2c(n1)C(=O)N(C2)CCC(=O)O	
FORMULA: C10H10N2O3
MASS: 206.1980
EXACT MASS: 206.0691422
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0393     0.6001     0.0000 
   C   4    1.2001     1.0393     0.6000     0.0000 
   C   5    1.0393     1.2001     1.0392     0.6000     0.0000 
   N   6    0.6001     1.0393     1.2000     1.0392     0.6000     0.0000 
   C   7    1.7913     1.6205     1.0962     0.6000     0.9708     1.5384 
   N   8    1.9854     1.9854     1.5627     0.9708     0.9708     1.5627 
   C   9    1.6205     1.7913     1.5384     0.9708     0.6000     1.0962 
   C  10    2.5780     2.5780     2.1272     1.5505     1.5505     2.1272 
   O  11    1.9467     2.2482     2.0884     1.5505     1.0673     1.3534 
   C  12    2.8678     2.9741     2.5931     1.9955     1.8332     2.3412 
   C  13    3.4643     3.5528     3.1432     2.5526     2.4279     2.9388 
   O  14    3.8276     3.9867     3.6264     3.0275     2.8148     3.2658 
   O  15    3.7683     3.7683     3.2917     2.7335     2.7335     3.2917 

              C   7      N   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.6000     0.0000 
   C   9    0.9708     0.6000     0.0000 
   C  10    1.0674     0.5979     1.0674     0.0000 
   O  11    1.5505     1.0673     0.5979     1.3028     0.0000 
   C  12    1.6025     1.0356     1.2500     0.5979     1.1922     0.0000 
   C  13    2.1023     1.5819     1.8478     1.0356     1.7470     0.5979 
   O  14    2.6307     2.0712     2.2158     1.5819     1.9617     1.0356 
   O  15    2.2006     1.7937     2.2006     1.1958     2.2268     1.0356 

              C  13      O  14      O  15
              ---------------------------------
   C  13    0.0000 
   O  14    0.5979     0.0000 
   O  15    0.5979     1.0356     0.0000 



ATOMIC CHARGES
   C   1    0.0989783338
   C   2    0.0204141653
   C   3    0.0006244855
   C   4    0.0198664348
   C   5    0.1323037653
   N   6   -0.2395189703
   C   7    0.1221262418
   N   8   -0.2701118622
   C   9    0.2667566916
   C  10    0.1059083213
   O  11   -0.2682547591
   C  12    0.1354831575
   C  13    0.3666034728
   O  14   -0.2455897391
   O  15   -0.2455897391


BOND ANGLES
   2    1    6  Car  Car  Nar    119.996
   1    2    3  Car  Car  Car    119.996
   2    3    4  Car  Car  Car    120.003
   3    4    7  Car  Car   C3    131.999
   5    4    7  Car  Car   C3    108.000
   3    4    5  Car  Car  Car    120.001
   4    5    9  Car  Car   C2    108.000
   6    5    9  Nar  Car   C2    131.999
   4    5    6  Car  Car  Nar    120.001
   1    6    5  Car  Nar  Car    120.003
   4    7    8  Car   C3  Nam    108.003
   7    8    9   C3  Nam   C2    107.994
   7    8   10   C3  Nam   C3    126.003
   9    8   10   C2  Nam   C3    126.003
   5    9    8  Car   C2  Nam    108.003
   8    9   11  Nam   C2   O2    125.993
   5    9   11  Car   C2   O2    126.005
   8   10   12  Nam   C3   C3    120.004
  10   12   13   C3   C3  Cac    120.004
  12   13   14   C3  Cac O.co2    119.996
  12   13   15   C3  Cac O.co2    119.996
  14   13   15 O.co2  Cac O.co2    120.009


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