Mrv1652309272007382D          

 12 12  0  0  0  0            999 V2000
10021.645810020.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10024.505310022.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.221710022.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10024.505310023.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.791210022.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.076810022.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.362310022.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.362210021.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.076710020.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.791210021.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.076710020.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.791110019.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1  8  1  0  0  0  0
  5  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000846

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(=CC=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

> <INCHI_KEY>
WKOLLVMJNQIZCI-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.148

> <EXACT_MASS>
168.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.860742490127857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.1695921366666666

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.135539077333167

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.155416072405767

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901377890748089

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
41.7583

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanillic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000846

> <GENERIC_NAME>
Vanillic acid

$$$$