Sign In Join Free

Products Information

3-methyl-1H-pyrrolo[2,3-b]pyridine
3-methyl-1H-pyrrolo[2,3-b]pyridine ID: AN-16238
CAS:5654-93-3
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:[nH]1c2ncccc2c(c1)C	10931471
FORMULA: C8H8N2
MASS: 132.1625
EXACT MASS: 132.0687483
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.8228     0.0000 
   C   3    1.6117     1.7320     0.0000 
   C   4    1.6094     2.5576     0.9941     0.0000 
   C   5    0.9941     1.0000     1.0000     1.6117     0.0000 
   C   6    0.9940     2.5962     1.6095     0.9940     1.6095     0.0000 
   C   7    2.5576     2.0000     1.0000     1.8228     1.7320     2.5962 
   C   8    2.5788     3.4783     1.7764     1.0001     2.5819     1.7764 
   C   9    2.9792     1.7320     1.7320     2.6956     2.0000     3.3000 
   C  10    2.6956     1.0000     2.0000     2.9792     1.7320     3.3000 
   H  11    1.4478     3.1774     2.2073     1.4478     2.2073     0.6200 
   H  12    0.6201     2.0433     2.2101     2.2072     1.4479     1.4479 
   H  13    3.0271     2.6200     1.4158     1.9872     2.2901     2.8922 
   H  14    2.7667     3.3230     1.5944     1.1767     2.5373     2.1302 
   H  15    3.1892     4.0679     2.3460     1.6200     3.1926     2.3460 
   H  16    2.5326     3.7314     2.1302     1.1766     2.7682     1.5943 
   H  17    3.5979     2.2900     2.2900     3.2152     2.6199     3.8842 
   H  18    3.2152     1.4157     2.6199     3.5979     2.2900     3.8842 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.2533     0.0000 
   C   9    1.0000     3.2418     0.0000 
   C  10    1.7320     3.7443     1.0000     0.0000 
   H  11    3.1774     1.9694     3.9140     3.9140     0.0000 
   H  12    3.1227     3.1516     3.4394     3.0069     1.7221     0.0000 
   H  13    0.6200     2.1272     1.4158     2.2901     3.4235     3.6200 
   H  14    1.8029     0.6200     2.8026     3.4279     2.4478     3.3751 
   H  15    2.6776     0.6200     3.6776     4.2678     2.4470     3.7516 
   H  16    2.7700     0.6201     3.7327     4.1302     1.5918     3.0401 
   H  17    1.4157     3.6503     0.6200     1.4158     4.4924     4.0585 
   H  18    2.2900     4.3603     1.4158     0.6200     4.4924     3.4575 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.5683     0.0000 
   H  15    2.4262     0.8768     0.0000 
   H  16    2.7129     1.2401     0.8769     0.0000 
   H  17    1.6199     3.1493     4.0226     4.1835     0.0000 
   H  18    2.8059     4.0285     4.8763     4.7502     1.6200     0.0000 




ATOMIC CHARGES
   N   1   -0.3455784422
   N   2   -0.2374908095
   C   3    0.0215501675
   C   4   -0.0238739269
   C   5    0.1383285133
   C   6    0.0070393939
   C   7   -0.0493809098
   C   8   -0.0376706322
   C   9   -0.0428868627
   C  10    0.0299236104
   H  11    0.0810097779
   H  12    0.1667681206
   H  13    0.0625119314
   H  14    0.0278181200
   H  15    0.0278181200
   H  16    0.0278181200
   H  17    0.0632846757
   H  18    0.0830110325


BOND ANGLES
   5    1    6  Car  Nar  Car    108.103
   5    1   12  Car  Nar   HC    125.944
   6    1   12  Car  Nar   HC    125.953
   5    2   10  Car  Nar  Car    119.999
   4    3    5  Car  Car  Car    107.848
   4    3    7  Car  Car  Car    132.151
   5    3    7  Car  Car  Car    120.001
   3    4    6  Car  Car  Car    108.103
   3    4    8  Car  Car   C3    125.942
   6    4    8  Car  Car   C3    125.955
   1    5    2  Nar  Car  Nar    132.151
   1    5    3  Nar  Car  Car    107.848
   2    5    3  Nar  Car  Car    120.001
   1    6    4  Nar  Car  Car    108.098
   1    6   11  Nar  Car   HC    125.951
   4    6   11  Car  Car   HC    125.951
   3    7    9  Car  Car  Car    119.999
   3    7   13  Car  Car   HC    120.001
   9    7   13  Car  Car   HC    120.001
   4    8   14  Car   C3   HC     90.005
   4    8   15  Car   C3   HC    179.974
   4    8   16  Car   C3   HC     89.990
  14    8   15   HC   C3   HC     90.000
  14    8   16   HC   C3   HC    179.974
  15    8   16   HC   C3   HC     90.006
   7    9   10  Car  Car  Car    120.001
   7    9   17  Car  Car   HC    119.998
  10    9   17  Car  Car   HC    120.002
   2   10    9  Nar  Car  Car    120.001
   2   10   18  Nar  Car   HC    119.998
   9   10   18  Car  Car   HC    120.002


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