Mrv1652310021912052D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525   -0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    0.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  11  12  13
M  SBL   1  1  11
M  SMT   1 COOH
M  SAP   1  1  12   7  1
M  END
> <DATABASE_ID>
FDB001783

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

> <INCHI_KEY>
QRMZSPFSDQBLIX-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.1733

> <EXACT_MASS>
182.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.738134603087865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)acetic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.1497575179999997

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.948757939292548

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7448569898637887

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892538176084046

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
45.8097

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homovanillic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001783

> <GENERIC_NAME>
3-Methoxy-4-hydroxyphenylacetic acid

$$$$