Structure #1
  Mrv0541 02241206312D          

 13 14  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000197

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CC1=CC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2/c12-10(13)6-8-5-7-3-1-2-4-9(7)11-8/h1-5,11H,6H2,(H,12,13)

> <INCHI_KEY>
QOPBEBWGSGFROG-UHFFFAOYSA-N

> <FORMULA>
C10H9NO2

> <MOLECULAR_WEIGHT>
175.184

> <EXACT_MASS>
175.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.13886442592368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-indol-2-yl)acetic acid

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.6297572219999998

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.039994092670845

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.647244815649918

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
48.3296

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-indol-2-ylacetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000197

> <GENERIC_NAME>
Indoleacetic acid

> <SYNONYMS>
(1H-Indol-3-yl)-acetate; (1H-Indol-3-yl)-acetic acid; 1H-indol-3-ylacetate; 1H-indol-3-ylacetic acid; 1H-Indole-3-acetate; 1H-Indole-3-acetic acid; 2-(1H-indol-3-yl)acetate; 2-(1H-indol-3-yl)acetic acid; 2-(3-Indolyl)acetate; 2-(3-Indolyl)acetic acid; 3-(Carboxymethyl)indole; 3-IAA; 3-Indole-Acetic acid; 3-Indoleacetate; 3-Indoleacetic acid; 3-Indolylacetate; 3-Indolylacetic acid; alpha-Indol-3-yl-acetic acid; b-Indoleacetate; b-Indoleacetic acid; b-Indolylacetate; b-Indolylacetic acid; beta-Indole-3-acetic acid; beta-Indoleacetate; beta-Indoleacetic acid; beta-Indolylacetate; beta-Indolylacetic acid; Heteroauxin; Indol-3-ylacetate; Indol-3-ylacetic acid; Indole-3-acetate; Indole-3-acetic acid; Indoleacetate; Indoleacetic acid; Indolyl-3-acetate; Indolyl-3-acetic acid; Indolylacetate; Indolylacetic acid; Kyselina 3-indolyloctova; Rhizopin; Rhizopon A; Skatole carboxylate; Skatole carboxylic acid

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