Indole-3-acetic acid.mol
  Mrv0541 02231218262D          

 10 10  0  0  0  0            999 V2000
   -2.2687   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08841

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

> <INCHI_KEY>
DZGWFCGJZKJUFP-UHFFFAOYSA-N

> <FORMULA>
C8H11NO

> <MOLECULAR_WEIGHT>
137.179

> <EXACT_MASS>
137.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971308289987918

> <JCHEM_AVERAGE_POLARIZABILITY>
15.332804080654203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-aminoethyl)phenol

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.6797131598312175

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.410817992116419

> <JCHEM_PKA_STRONGEST_BASIC>
9.663317955732815

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
41.267300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08841

> <DRUG_GROUPS>
investigational; nutraceutical

> <GENERIC_NAME>
Tyramine

> <SALTS>
Tyramine hydrochloride

$$$$