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5-amino-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
5-amino-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid ID: AN-4847
CAS:858340-99-5
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)c1c2c([nH]c1)ncc(N)c2	46942119
FORMULA: C8H7N3O2
MASS: 177.1601
EXACT MASS: 177.0538265
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    3.0519     3.3236     0.0000 
   N   4    4.2883     3.7900     1.8227     0.0000 
   N   5    4.9282     3.5223     3.9773     2.6458     0.0000 
   C   6    2.6708     2.0845     1.6117     1.7320     2.6458     0.0000 
   C   7    3.3251     3.0569     0.9941     1.0000     3.0000     1.0000 
   C   8    1.7320     1.7320     1.6095     2.5576     3.5497     0.9941 
   C   9    3.2470     2.0895     2.5575     2.0000     1.7321     1.0000 
   C  10    2.0846     2.6708     0.9940     2.5961     4.2473     1.6094 
   C  11    4.2280     3.0636     2.9791     1.7320     1.0001     1.7320 
   C  12    4.6690     3.7927     2.6955     1.0000     1.7321     2.0000 
   C  13    1.0000     1.0000     2.5788     3.4783     3.9283     1.7764 
   H  14    3.5301     3.9322     0.6200     2.0431     4.4380     2.2100 
   H  15    3.1201     1.7002     3.0271     2.6200     1.8397     1.4158 
   H  16    1.9634     2.9469     1.4478     3.1773     4.8521     2.2072 
   H  17    5.2887     4.3728     3.2152     1.4158     1.8397     2.6200 
   H  18    5.5189     4.1404     4.3463     2.8292     0.6200     3.1408 
   H  19    4.8455     3.3063     4.2943     3.1408     0.6200     2.8292 
   H  20    0.6200     1.8397     3.6681     4.8434     5.2599     3.1782 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6118     0.0000 
   C   9    1.7320     1.8227     0.0000 
   C  10    1.6094     0.9941     2.5961     0.0000 
   C  11    2.0000     2.6955     1.0000     3.2999     0.0000 
   C  12    1.7320     2.9791     1.7320     3.2999     1.0000     0.0000 
   C  13    2.5819     1.0000     2.2533     1.7764     3.2418     3.7443 
   H  14    1.4478     2.2072     3.1226     1.4478     3.4393     3.0068 
   H  15    2.2901     1.9871     0.6200     2.8921     1.4158     2.2901 
   H  16    2.2072     1.4479     3.1773     0.6200     3.9139     3.9139 
   H  17    2.2901     3.5979     2.2901     3.8842     1.4158     0.6201 
   H  18    3.3533     4.0828     2.2901     4.7156     1.4158     1.8397 
   H  19    3.3533     3.6368     1.8397     4.4344     1.4158     2.2901 
   H  20    3.8990     2.2900     3.6408     2.7043     4.6380     5.1588 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.1515     0.0000 
   H  15    2.1272     3.6199     0.0000 
   H  16    1.9694     1.7220     3.4234     0.0000 
   H  17    4.3604     3.4575     2.8059     4.4924     0.0000 
   H  18    4.5193     4.7548     2.4522     5.3297     1.7320     0.0000 
   H  19    3.8574     4.8009     1.7321     5.0167     2.4522     1.0739 
   H  20    1.4157     4.1501     3.4230     2.5659     5.7755     5.8660 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    5.1116     0.0000 



ATOMIC CHARGES
   O   1   -0.4770774934
   O   2   -0.2450550191
   N   3   -0.3450300280
   N   4   -0.2356563325
   N   5   -0.3567774414
   C   6    0.0343646598
   C   7    0.1390071319
   C   8    0.0853727343
   C   9   -0.0280916400
   C  10    0.0181301905
   C  11    0.0436303508
   C  12    0.0505396727
   C  13    0.3389001713
   H  14    0.1667826968
   H  15    0.0643605257
   H  16    0.0815672080
   H  17    0.0848940202
   H  18    0.1423648024
   H  19    0.1423648024
   H  20    0.2954089876


BOND ANGLES
  13    1   20   C2   O3   HO    119.999
   7    3   10  Car  Nar  Car    108.101
   7    3   14  Car  Nar   HC    125.949
  10    3   14  Car  Nar   HC    125.950
   7    4   12  Car  Nar  Car    119.999
  11    5   18  Car  Npl   HC    120.000
  11    5   19  Car  Npl   HC    119.998
  18    5   19   HC  Npl   HC    120.002
   7    6    8  Car  Car  Car    107.855
   7    6    9  Car  Car  Car    120.001
   8    6    9  Car  Car  Car    132.144
   3    7    4  Nar  Car  Nar    132.149
   3    7    6  Nar  Car  Car    107.850
   4    7    6  Nar  Car  Car    120.001
   6    8   10  Car  Car  Car    108.092
   6    8   13  Car  Car   C2    125.957
  10    8   13  Car  Car   C2    125.951
   6    9   11  Car  Car  Car    119.999
   6    9   15  Car  Car   HC    120.001
  11    9   15  Car  Car   HC    120.001
   3   10    8  Nar  Car  Car    108.101
   3   10   16  Nar  Car   HC    125.951
   8   10   16  Car  Car   HC    125.948
   5   11    9  Npl  Car  Car    120.001
   5   11   12  Npl  Car  Car    119.998
   9   11   12  Car  Car  Car    120.001
   4   12   11  Nar  Car  Car    120.001
   4   12   17  Nar  Car   HC    120.002
  11   12   17  Car  Car   HC    119.997
   1   13    2   O3   C2   O2    120.003
   1   13    8   O3   C2  Car    120.001
   2   13    8   O2   C2  Car    119.995


TORSION ANGLES
  20    1   13    2      0.026
  20    1   13    8    179.974
  10    3    7    4    179.974
  10    3    7    6      0.026
  14    3    7    4      0.026
  14    3    7    6    179.974
   7    3   10    8      0.026
   7    3   10   16    179.974
  14    3   10    8    179.974
  14    3   10   16      0.026
  12    4    7    3    179.974
  12    4    7    6      0.026
   7    4   12   11      0.026
   7    4   12   17    179.974
  18    5   11    9    179.974
  18    5   11   12      0.026
  19    5   11    9      0.026
  19    5   11   12    179.974
   8    6    7    3      0.026
   8    6    7    4    179.974
   9    6    7    3    179.974
   9    6    7    4      0.026
   7    6    8   10      0.026
   7    6    8   13    179.974
   9    6    8   10    179.974
   9    6    8   13      0.026
   7    6    9   11      0.026
   7    6    9   15    179.974
   8    6    9   11    179.974
   8    6    9   15      0.026
   6    8   10    3      0.026
   6    8   10   16    179.974
  13    8   10    3    179.974
  13    8   10   16      0.026
   6    8   13    1    179.974
   6    8   13    2      0.026
  10    8   13    1      0.026
  10    8   13    2    179.974
   6    9   11    5    179.974
   6    9   11   12      0.026
  15    9   11    5      0.026
  15    9   11   12    179.974
   5   11   12    4    179.974
   5   11   12   17      0.026
   9   11   12    4      0.026
   9   11   12   17    179.974