Untitled Document-1
  Mrv1652305261923592D          

 11 11  0  0  0  0            999 V2000
   -1.4437   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.3572    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023425

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CC(=CC=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)

> <INCHI_KEY>
LTFHNKUKQYVHDX-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.012770305365652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-methylbenzoic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.8406847916666664

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.030048480614669

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.383307033592636

> <JCHEM_PKA_STRONGEST_BASIC>
-6.048238962650697

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
40.3363

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023425

> <GENERIC_NAME>
4-Hydroxy-3-methylbenzoic acid

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