Mrv1718002201817022D          

 11 11  0  0  0  0            999 V2000
   -1.4955   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955   -1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -2.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    0.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    1.9165    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01954

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

> <INCHI_KEY>
XQXPVVBIMDBYFF-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.826780263933244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.3074287836666667

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.508099347910598

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9984367127077793

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9585563884254755

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
39.3465

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenylacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01954

> <NAME>
4-hydroxyphenylacetic acid

> <UNII>
3J9SHG0RCN

$$$$