Mrv1718009071813122D          

 13 14  0  0  0  0            999 V2000
   -1.1992    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -1.4589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    0.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    1.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07950

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CNC2=CC=CC=C12

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

> <INCHI_KEY>
SEOVTRFCIGRIMH-UHFFFAOYSA-N

> <FORMULA>
C10H9NO2

> <MOLECULAR_WEIGHT>
175.184

> <EXACT_MASS>
175.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.735695939781067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-indol-3-yl)acetic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.709756098333333

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.189363501426207

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.661850493370194

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
48.4521

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-indole-3-acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07950

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indoleacetic acid

> <SYNONYMS>
(Indol-3-yl)acetate; (indol-3-yl)acetic acid; 2-(indol-3-yl)ethanoic acid; 3-Indolylessigsäure; heteroauxin; IAA; IES; Indole-3-acetic acid

$$$$