Mrv1652309272007362D          

 11 11  0  0  0  0            999 V2000
    0.5024    0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    2.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    1.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    0.8032    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  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
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012200

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)

> <INCHI_KEY>
GLDQAMYCGOIJDV-UHFFFAOYSA-N

> <FORMULA>
C7H6O4

> <MOLECULAR_WEIGHT>
154.121

> <EXACT_MASS>
154.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.707382424253517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxybenzoic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.6736980806666664

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.64422447107911

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5588607789007356

> <JCHEM_PKA_STRONGEST_BASIC>
-6.335994161973777

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
37.275999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-benzoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012200

> <GENERIC_NAME>
2,3-Dihydroxybenzoic acid

$$$$