Mrv1652305261923582D          

 11 11  0  0  0  0            999 V2000
   27.0368   -3.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7513   -4.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3224   -4.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8933   -7.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -4.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3224   -5.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6078   -7.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6078   -6.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -6.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3224   -7.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0368   -7.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022916

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CC(CC(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

> <INCHI_KEY>
GJMPSRSMBJLKKB-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.932781072003067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-methylphenyl)acetic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.1244154946666667

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.690378075607591

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
42.406800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylphenylacetic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022916

> <GENERIC_NAME>
3-Methylphenylacetic acid

$$$$