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Indole-2,4-dicarboxylic acid
Indole-2,4-dicarboxylic acid ID: API-28999
CAS:103027-96-9
Supplier:APIchem

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SMILES:c1ccc2c(c1C(=O)O)cc([nH]2)C(=O)O	ChemMol.com
FORMULA: C10H7NO4
MASS: 205.1669
EXACT MASS: 205.0375077
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7440     0.0000 
   C   3    1.2872     0.7433     0.0000 
   C   4    0.7407     1.2868     1.4863     0.0000 
   C   5    1.2856     1.4882     1.2903     0.7420     0.0000 
   C   6    1.4833     1.2870     0.7447     1.2842     0.7431     0.0000 
   N   7    2.2162     2.0067     1.3578     1.9039     1.2030     0.7435 
   C   8    2.4602     2.4627     1.9397     1.9379     1.2055     1.2056 
   C   9    2.0060     2.2206     1.9084     1.3582     0.7434     1.2030 
   C  10    3.1954     3.1977     2.6396     2.6386     1.9247     1.9247 
   O  11    3.6841     3.5544     2.9024     3.2137     2.4743     2.2735 
   O  12    3.5537     3.6885     3.2175     2.9033     2.2739     2.4759 
   C  13    1.2830     1.9639     2.2280     0.7417     1.2841     1.9621 
   O  14    1.9608     2.5720     2.6792     1.2852     1.4842     2.2273 
   O  15    1.4835     2.2275     2.6795     1.2889     1.9670     2.5731 

              N   7      C   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.7456     0.0000 
   C   9    1.2038     0.7456     0.0000 
   C  10    1.3261     0.7416     1.3261     0.0000 
   O  11    1.5510     1.2826     1.9877     0.7403     0.0000 
   O  12    1.9900     1.2844     1.5511     0.7434     1.2873     0.0000 
   C  13    2.4840     2.3259     1.6138     2.9359     3.5971     3.0217 
   O  14    2.5595     2.1857     1.4432     2.6532     3.3718     2.5682 
   O  15    3.1669     3.0648     2.3602     3.6830     4.3404     3.7517 

              C  13      O  14      O  15
              ---------------------------------
   C  13    0.0000 
   O  14    0.7406     0.0000 
   O  15    0.7471     1.2873     0.0000 



ATOMIC CHARGES
   C   1    0.0066753632
   C   2    0.0017553861
   C   3    0.0191055802
   C   4    0.0812678130
   C   5    0.0257315365
   C   6    0.0817512654
   N   7   -0.2386898178
   C   8    0.1607802483
   C   9    0.0275442682
   C  10    0.4050801105
   O  11   -0.2388499111
   O  12   -0.2388499111
   C  13    0.3878010513
   O  14   -0.2405514914
   O  15   -0.2405514914


BOND ANGLES
   2    1    4  Car  Car  Car    120.161
   1    2    3  Car  Car  Car    119.867
   2    3    6  Car  Car  Car    119.744
   5    4   13  Car  Car  Cac    119.874
   1    4    5  Car  Car  Car    120.243
   1    4   13  Car  Car  Cac    119.883
   4    5    9  Car  Car  Car    132.240
   4    5    6  Car  Car  Car    119.704
   6    5    9  Car  Car  Car    108.056
   3    6    7  Car  Car  Nar    131.675
   3    6    5  Car  Car  Car    120.282
   5    6    7  Car  Car  Nar    108.043
   6    7    8  Car  Nar  Car    108.118
   7    8    9  Nar  Car  Car    107.659
   7    8   10  Nar  Car  Cac    126.169
   9    8   10  Car  Car  Cac    126.172
   5    9    8  Car  Car  Car    108.123
   8   10   11  Car  Cac O.co2    119.884
   8   10   12  Car  Cac O.co2    119.747
  11   10   12 O.co2  Cac O.co2    120.369
   4   13   14  Car  Cac O.co2    120.237
   4   13   15  Car  Cac O.co2    119.931
  14   13   15 O.co2  Cac O.co2    119.832


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