Mrv0541 02241210072D          

 10 10  0  0  0  0            999 V2000
   -1.0912    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012755

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3

> <INCHI_KEY>
JESIHYIJKKUWIS-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.885638843553865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-methylphenyl)ethan-1-ol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.135892462666667

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.841352267961923

> <JCHEM_PKA_STRONGEST_BASIC>
-2.868192517993454

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.3339

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenemethanol, α,4-dimethyl-

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012755

> <GENERIC_NAME>
1-(4-Methylphenyl)ethanol

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