Mrv1652305261923592D          

 12 12  0  0  0  0            999 V2000
   25.9719   -8.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6865   -3.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4009   -4.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9719   -4.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2575   -8.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6865   -4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9719   -7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9719   -5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6865   -7.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2575   -7.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6865   -6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2575   -6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022832

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

> <INCHI_KEY>
NRPFNQUDKRYCNX-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.855201156554454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.4533228396666666

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.116021917653093

> <JCHEM_PKA_STRONGEST_BASIC>
-4.824732645952242

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
43.8288

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxyphenylacetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022832

> <GENERIC_NAME>
4-Methoxyphenylacetic acid

$$$$