Mrv1652305271900242D          

 11 11  0  0  0  0            999 V2000
   -0.0430   -1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859   -2.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -1.4226    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  2  0  0  0  0
  9 11  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012331

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
CCVYRRGZDBSHFU-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.606132955958135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.3074287836666667

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.3788850306351

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.00071468776261

> <JCHEM_PKA_STRONGEST_BASIC>
-6.017511950103068

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
39.3465

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-hydroxyphenylacetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012331

> <GENERIC_NAME>
2-Hydroxyphenylacetic acid

$$$$