Mrv1652309272007442D          

 12 12  0  0  0  0            999 V2000
    0.5806    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    0.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012171

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

> <INCHI_KEY>
RRAFCDWBNXTKKO-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.896536620818402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-(prop-2-en-1-yl)phenol

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.6105799616666663

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.941818320747016

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892303223457161

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.7894

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eugenol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012171

> <GENERIC_NAME>
Eugenol

$$$$