Mrv0541 02241217342D          

 10 10  0  0  0  0            999 V2000
   -1.0721   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000850

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3

> <INCHI_KEY>
QQOMQLYQAXGHSU-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.939203246027766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,6-trimethylphenol

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.209944662333333

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.814489959576708

> <JCHEM_PKA_STRONGEST_BASIC>
-5.44937099967881

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
43.1625

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,6-trimethylphenol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000850

> <GENERIC_NAME>
2,3,6-Trimethylphenol

$$$$