IOP
  Mrv0541 02231216262D          

 14 15  0  0  0  0            999 V2000
   -1.6003    1.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    1.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    2.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -1.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012   -1.1886    0.0000 C   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02758

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)

> <INCHI_KEY>
InChIKey=GOLXRNDWAUTYKT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.000414718578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
189.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11NO2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.154324763333333

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MASS>
189.2105

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.175193522886932

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8029322038078455

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
53.05310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02758

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indolylpropionic Acid

$$$$