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7-fluoro-1H-indole-3-carboxylic acid
7-fluoro-1H-indole-3-carboxylic acid ID: AN-16430
CAS:858515-66-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1c2[nH]cc(c2ccc1)C(=O)O	28806320
FORMULA: C9H6FNO2
MASS: 179.1478
EXACT MASS: 179.0382567
INTERATOMIC DISTANCES

              F   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    5.0311     0.0000 
   O   3    4.7290     1.7320     0.0000 
   N   4    2.1710     3.0518     3.3236     0.0000 
   C   5    2.6457     2.6708     2.0846     1.6117     0.0000 
   C   6    1.7320     3.3251     3.0569     0.9941     1.0000     0.0000 
   C   7    3.3393     1.7320     1.7321     1.6094     0.9941     1.6117 
   C   8    3.1210     2.0845     2.6708     0.9940     1.6095     1.6095 
   C   9    3.0000     3.2470     2.0895     2.5576     1.0000     1.7320 
   C  10    1.0000     4.2883     3.7901     1.8228     1.7320     1.0000 
   C  11    2.6457     4.2280     3.0636     2.9792     1.7320     2.0000 
   C  12    1.7320     4.6690     3.7928     2.6956     2.0000     1.7320 
   C  13    4.3138     1.0000     1.0000     2.5788     1.7764     2.5819 
   H  14    2.0945     3.5301     3.9322     0.6200     2.2101     1.4479 
   H  15    3.6188     1.9634     2.9469     1.4478     2.2073     2.2073 
   H  16    3.6200     3.1201     1.7003     3.0271     1.4158     2.2901 
   H  17    3.1407     4.6492     3.3201     3.5979     2.2900     2.6199 
   H  18    1.8396     5.2887     4.3728     3.2152     2.6199     2.2900 
   H  19    5.6178     0.6200     1.8396     3.6681     3.1782     3.8990 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9940     0.0000 
   C   9    1.8228     2.5962     0.0000 
   C  10    2.5576     2.5962     2.0000     0.0000 
   C  11    2.6956     3.3000     1.0000     1.7320     0.0000 
   C  12    2.9792     3.3000     1.7320     1.0000     1.0000     0.0000 
   C  13    1.0001     1.7764     2.2533     3.4783     3.2418     3.7443 
   H  14    2.2071     1.4478     3.1226     2.0432     3.4394     3.0069 
   H  15    1.4478     0.6200     3.1774     3.1774     3.9140     3.9140 
   H  16    1.9872     2.8922     0.6200     2.6200     1.4158     2.2901 
   H  17    3.2152     3.8842     1.4157     2.2900     0.6200     1.4158 
   H  18    3.5979     3.8842     2.2900     1.4157     1.4158     0.6200 
   H  19    2.2900     2.7043     3.6408     4.8434     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    1.9694     1.7220     0.0000 
   H  16    2.1272     3.6199     3.4235     0.0000 
   H  17    3.6503     4.0584     4.4924     1.6199     0.0000 
   H  18    4.3603     3.4575     4.4924     2.8059     1.6200     0.0000 
   H  19    1.4157     4.1501     2.5659     3.4230     5.0091     5.7755 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   F   1   -0.2033164350
   O   2   -0.4770779433
   O   3   -0.2450557400
   N   4   -0.3576279094
   C   5    0.0164573068
   C   6    0.0829323844
   C   7    0.0838412985
   C   8    0.0168229111
   C   9   -0.0516222804
   C  10    0.1471591317
   C  11   -0.0583389209
   C  12   -0.0243675660
   C  13    0.3388493479
   H  14    0.1654374793
   H  15    0.0815237125
   H  16    0.0624315871
   H  17    0.0618635305
   H  18    0.0646791203
   H  19    0.2954089851


BOND ANGLES
  13    2   19   C2   O3   HO    119.999
   6    4    8  Car  Nar  Car    108.103
   6    4   14  Car  Nar   HC    125.947
   8    4   14  Car  Nar   HC    125.950
   6    5    7  Car  Car  Car    107.848
   6    5    9  Car  Car  Car    120.001
   7    5    9  Car  Car  Car    132.151
   4    6    5  Nar  Car  Car    107.848
   4    6   10  Nar  Car  Car    132.151
   5    6   10  Car  Car  Car    120.001
   5    7    8  Car  Car  Car    108.103
   5    7   13  Car  Car   C2    125.942
   8    7   13  Car  Car   C2    125.955
   4    8    7  Nar  Car  Car    108.098
   4    8   15  Nar  Car   HC    125.951
   7    8   15  Car  Car   HC    125.951
   5    9   11  Car  Car  Car    119.999
   5    9   16  Car  Car   HC    120.001
  11    9   16  Car  Car   HC    120.001
   1   10    6    F  Car  Car    120.001
   1   10   12    F  Car  Car    120.001
   6   10   12  Car  Car  Car    119.999
   9   11   12  Car  Car  Car    120.001
   9   11   17  Car  Car   HC    119.998
  12   11   17  Car  Car   HC    120.002
  10   12   11  Car  Car  Car    120.001
  10   12   18  Car  Car   HC    119.998
  11   12   18  Car  Car   HC    120.002
   2   13    3   O3   C2   O2    119.999
   2   13    7   O3   C2  Car    119.994
   3   13    7   O2   C2  Car    120.007


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