Sign In Join Free

Products Information

7-Hydroxy-1H-indole-2-carboxylic acid
7-Hydroxy-1H-indole-2-carboxylic acid ID: API-30696
CAS:84639-84-9
Supplier:APIchem

Get a quote


SMILES:Oc1c2[nH]c(cc2ccc1)C(=O)O	ChemMol.com
FORMULA: C9H7NO3
MASS: 177.1568
EXACT MASS: 177.0425931
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.8365     0.0000 
   O   3    4.0576     1.7320     0.0000 
   N   4    2.1710     2.6707     2.0845     0.0000 
   C   5    1.7320     3.3236     3.0519     0.9941     0.0000 
   C   6    2.6457     3.0519     3.3236     1.6117     1.0000     0.0000 
   C   7    3.1210     1.7320     1.7320     0.9940     1.6095     1.6095 
   C   8    3.3393     2.0845     2.6707     1.6094     1.6117     0.9941 
   C   9    1.0000     4.3197     3.8982     1.8228     1.0000     1.7320 
   C  10    3.0000     3.8982     4.3197     2.5576     1.7320     1.0000 
   C  11    1.7320     4.9540     4.7759     2.6956     1.7320     2.0000 
   C  12    2.6457     4.7759     4.9540     2.9792     2.0000     1.7320 
   C  13    3.9411     1.0000     1.0000     1.7763     2.5788     2.5788 
   H  14    2.0945     2.9469     1.9634     0.6201     1.4479     2.2101 
   H  15    3.9419     1.9633     2.9468     2.2071     2.2101     1.4479 
   H  16    3.6200     3.9682     4.6215     3.0271     2.2901     1.4158 
   H  17    1.8396     5.5575     5.2991     3.2152     2.2900     2.6199 
   H  18    3.1407     5.2991     5.5575     3.5979     2.6199     2.2900 
   H  19    0.6200     5.4531     4.6621     2.7901     2.2900     3.1407 
   H  20    5.3486     0.6200     1.8396     3.1782     3.8971     3.6682 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9940     0.0000 
   C   9    2.5962     2.5576     0.0000 
   C  10    2.5962     1.8228     2.0000     0.0000 
   C  11    3.3000     2.9792     1.0000     1.7320     0.0000 
   C  12    3.3000     2.6956     1.7320     1.0000     1.0000     0.0000 
   C  13    1.0000     1.7763     3.5401     3.5401     4.2911     4.2911 
   H  14    1.4479     2.2072     2.0433     3.1227     3.0069     3.4394 
   H  15    1.4478     0.6200     3.1226     2.0432     3.4394     3.0069 
   H  16    2.8922     1.9872     2.6200     0.6200     2.2901     1.4158 
   H  17    3.8842     3.5979     1.4157     2.2900     0.6200     1.4158 
   H  18    3.8842     3.2152     2.2900     1.4157     1.4158     0.6200 
   H  19    3.7333     3.9013     1.4158     3.3533     1.8397     2.8292 
   H  20    2.2901     2.7043     4.8862     4.5179     5.5525     5.3943 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    1.9694     0.0000 
   H  15    1.9693     2.7881     0.0000 
   H  16    3.7625     3.6200     2.0176     0.0000 
   H  17    4.8667     3.4575     4.0584     2.8059     0.0000 
   H  18    4.8667     4.0585     3.4575     1.6199     1.6200     0.0000 
   H  19    4.5610     2.7018     4.4923     3.9665     1.7320     3.2380 
   H  20    1.4158     3.3783     2.5659     4.5784     6.1515     5.9191 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    5.9681     0.0000 



ATOMIC CHARGES
   O   1   -0.5046919126
   O   2   -0.4761191287
   O   3   -0.2434805931
   N   4   -0.3462190786
   C   5    0.0890653396
   C   6    0.0040450819
   C   7    0.1253183574
   C   8   -0.0221199732
   C   9    0.1406322209
   C  10   -0.0523359716
   C  11   -0.0180917391
   C  12   -0.0576226247
   C  13    0.3532835025
   H  14    0.1662006021
   H  15    0.0646854963
   H  16    0.0624116857
   H  17    0.0654623711
   H  18    0.0618900896
   H  19    0.2922302968
   H  20    0.2954559777


BOND ANGLES
   9    1   19  Car   O3   HO    120.002
  13    2   20   C2   O3   HO    120.001
   5    4    7  Car  Nar  Car    108.103
   5    4   14  Car  Nar   HC    125.944
   7    4   14  Car  Nar   HC    125.953
   4    5    6  Nar  Car  Car    107.848
   4    5    9  Nar  Car  Car    132.151
   6    5    9  Car  Car  Car    120.001
   5    6    8  Car  Car  Car    107.848
   5    6   10  Car  Car  Car    120.001
   8    6   10  Car  Car  Car    132.151
   4    7    8  Nar  Car  Car    108.098
   4    7   13  Nar  Car   C2    125.951
   8    7   13  Car  Car   C2    125.951
   6    8    7  Car  Car  Car    108.103
   6    8   15  Car  Car   HC    125.947
   7    8   15  Car  Car   HC    125.950
   1    9    5   O3  Car  Car    120.001
   1    9   11   O3  Car  Car    120.001
   5    9   11  Car  Car  Car    119.999
   6   10   12  Car  Car  Car    119.999
   6   10   16  Car  Car   HC    120.001
  12   10   16  Car  Car   HC    120.001
   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    120.001
   3   13    7   O2   C2  Car    120.001


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