ChEBI
  Mrv1652309181718032D          

 12 12  0  0  0  0            999 V2000
   14.2156  -26.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5011  -25.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7866  -26.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7866  -26.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0721  -27.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577  -26.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577  -26.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0721  -25.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9300  -25.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6445  -26.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9300  -24.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0721  -28.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00869

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)

> <INCHI_KEY>
QVWAEZJXDYOKEH-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.91566623086139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.7519974486666663

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.466811432900812

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.214566239011227

> <JCHEM_PKA_STRONGEST_BASIC>
-5.964060407587341

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.947500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyphenylpropionic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00869

> <NAME>
hydroxy-hydrocinnamic acid

> <UNII>
FJ68OF1P7C

$$$$