Mrv0541 02241216452D          

 13 13  0  0  0  0            999 V2000
   -1.0717    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -0.8246    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000889

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC\C=C/C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5-

> <INCHI_KEY>
WJSDHUCWMSHDCR-YVMONPNESA-N

> <FORMULA>
C11H12O2

> <MOLECULAR_WEIGHT>
176.2118

> <EXACT_MASS>
176.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.413476795381165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-phenylprop-2-en-1-yl acetate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.2569371323333334

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004438223439601

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
52.34400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-phenylprop-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000889

> <GENERIC_NAME>
Cinnamyl acetate

$$$$