Mrv1652303202019012D          

 11 11  0  0  0  0            999 V2000
   -0.7142    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.8563    0.0000 C   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
  2  7  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
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002796

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C(\C=C/C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-

> <INCHI_KEY>
RUVINXPYWBROJD-ARJAWSKDSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.2017

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.210626119907026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.9389116129999997

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822404266999745

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
47.881

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anethole (trans)

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB002796

> <GENERIC_NAME>
cis-Anethole

$$$$