Mrv1652305271900002D          

 12 12  0  0  0  0            999 V2000
   18.9347   -6.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203   -3.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0769   -4.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7913   -3.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9347   -7.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5058   -3.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7913   -5.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203   -5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5058   -4.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203   -5.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7913   -5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5058   -6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB011959

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(C(O)=O)=C(O)C=C1

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

> <INCHI_KEY>
IZZIWIAOVZOBLF-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.804565431840857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-methoxybenzoic acid

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8195921366666663

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.23780861467641

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.522487836846782

> <JCHEM_PKA_STRONGEST_BASIC>
-4.819836853933018

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
41.758300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxysalicylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011959

> <GENERIC_NAME>
5-Methoxysalicylic acid

$$$$