Mrv0541 02241220002D          

 12 12  0  0  0  0            999 V2000
   -0.0417    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448   -0.6190    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
  3  8  1  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
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012172

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
AUZQQIPZESHNMG-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.729063203787003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.8195921366666663

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.589185949007934

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5535481957657793

> <JCHEM_PKA_STRONGEST_BASIC>
-4.900310338326878

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
41.758300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxysalicyclic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012172

> <GENERIC_NAME>
2-Hydroxy-3-methoxybenzoic acid

$$$$