Mrv0541 05061311572D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020358

> <DATABASE_NAME>
foodb

> <SMILES>
O=COC\C=C/C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/b7-4-

> <INCHI_KEY>
LBHJXKYRYCUGPD-DAXSKMNVSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.1852

> <EXACT_MASS>
162.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.38102721764359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.2082384243333326

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.827042799407159

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.853500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020358

> <GENERIC_NAME>
Cinnamyl formate

$$$$