Mrv1652307172020252D          

 15 16  0  0  0  0            999 V2000
   -1.6433    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    1.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4  7  1  0  0  0  0
  6  1  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002096

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CCCC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)

> <INCHI_KEY>
JTEDVYBZBROSJT-UHFFFAOYSA-N

> <FORMULA>
C12H13NO2

> <MOLECULAR_WEIGHT>
203.2371

> <EXACT_MASS>
203.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.02662640087978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1H-indol-3-yl)butanoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.5988934283333327

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.171275210037287

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.861797772063651

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
57.6541

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-indolebutyric acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002096

> <GENERIC_NAME>
3-Indolebutyric acid

> <SYNONYMS>
1H-Indole-3-butanoate; 1H-Indole-3-butanoic acid; 1H-Indole-3-butyrate; 1H-Indole-3-butyric acid; 3-Indole butyrate; 3-Indole butyric acid; 3-Indolebutyrate; 3-Indolylbutyric acid; 3-Iodolebutyrate; 4-(1H-Indol-3-yl)-butyrate; 4-(1H-Indol-3-yl)-butyric acid; 4-(1H-indol-3-yl)butanoate; 4-(1H-indol-3-yl)butanoic acid; 4-(3-1H-Indolyl)butyrate; 4-(3-1H-Indolyl)butyric acid; 4-(3-Indole)-butyrate; 4-(3-Indole)-butyric acid; 4-(3-Indolyl)butyrate; 4-(3-Indolyl)butyric acid; 4-(Indol-3-yl)butyrate; 4-(Indol-3-yl)butyric acid; 4-(indolyl)- butyrate; 4-(indolyl)- butyric acid; 4-indol-3-ylbutyrate; 4-indol-3-ylbutyric acid; 4-Indol-3-ylbutyric-acid; b-Indolebutyrate; b-Indolebutyric acid; beta-Indolebutyrate; beta-Indolebutyric acid; Indole 3-butyrate; Indole 3-butyric acid; Indole-3 Butyrate; Indole-3 Butyric acid; Indole-3-butanoate; Indole-3-butanoic acid; Indole-3-Butrylate; Indole-3-Butrylic acid; Indole-3-butyrate; Indole-3-Butyric acid; Indolebutyrate; Indolebutyric acid; Indolyl-3-butyrate; Indolyl-3-butyric acid

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