2HC
  Mrv0541 02231215372D          

 12 12  0  0  0  0            999 V2000
    0.5995    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140    2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284    0.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    0.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01650

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+

> <INCHI_KEY>
PMOWTIHVNWZYFI-AATRIKPKSA-N

> <FORMULA>
C9H8O3

> <MOLECULAR_WEIGHT>
164.158

> <EXACT_MASS>
164.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.003717016152059

> <JCHEM_AVERAGE_POLARIZABILITY>
16.10574017590425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.832520938333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.352920260034283

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.845591042532155

> <JCHEM_PKA_STRONGEST_BASIC>
-6.042883115419331

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
45.0408

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01650

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00123

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
trans-2-hydroxycinnamic acid

> <SYNONYMS>
(2E)-3-(2-hydroxyphenyl)-2-propenoic acid; (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid; (E)-3-(2-Hydroxyphenyl)-2-propenoic acid; (E)-o-hydroxycinnamic acid; 2-Coumarate; 2-Coumaric acid; 2-Hydroxycinnamate; o-Coumaric acid; o-hydroxy-trans-cinnamic acid; trans-2-Hydroxycinnamate; trans-o-hydroxycinnamic acid

$$$$