Mrv2104 03142315102D          

 13 13  0  0  0  0            999 V2000
   -2.8578   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    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
    2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  2  0  0  0  0
  2  3  2  0  0  0  0
  8  9  1  4  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
  4  5  2  0  0  0  0
 10 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  6  1  2  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002730

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=O)OCC=CC1=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

> <INCHI_KEY>
WJSDHUCWMSHDCR-UHFFFAOYSA-N

> <FORMULA>
C11H12O2

> <MOLECULAR_WEIGHT>
176.215

> <EXACT_MASS>
176.083729626

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.65889686569241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004438223439601

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
52.34400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenyl-2-propenyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$