Mrv1652303102016532D          

 11 11  0  0  0  0            999 V2000
   -0.2230    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -0.4124    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
  6  9  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000848

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
UYEMGAFJOZZIFP-UHFFFAOYSA-N

> <FORMULA>
C7H6O4

> <MOLECULAR_WEIGHT>
154.121

> <EXACT_MASS>
154.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.87553214865925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxybenzoic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.0236980806666667

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.285381966170803

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6141076332493496

> <JCHEM_PKA_STRONGEST_BASIC>
-5.714022330881936

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
37.275999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000848

> <GENERIC_NAME>
3,5-Dihydroxybenzoic acid

$$$$