Mrv1652309272007432D          

 13 13  0  0  0  0            999 V2000
    0.2122    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022   -0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    0.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    0.7023    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
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3  7  1  0  0  0  0
  7  9  1  0  0  0  0
  4  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008548

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3

> <INCHI_KEY>
ZYEMGPIYFIJGTP-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.2277

> <EXACT_MASS>
178.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.893098249197607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dimethoxy-4-(prop-2-en-1-yl)benzene

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.756474017666666

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592444080294458

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
53.2717

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl eugenol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008548

> <GENERIC_NAME>
Methyleugenol

$$$$