Mrv1652305052023342D          

 15 15  0  0  0  0            999 V2000
 9998.5915 9998.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8775 9999.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1635 9998.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8775 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.591510000.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.591510001.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.448010000.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1612 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.876410000.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.733810000.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.019310000.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.304810000.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3047 9999.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0192 9998.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7338 9999.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 13  1  0  0  0  0
 12  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012393

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3

> <INCHI_KEY>
SCCDQYPEOIRVGX-UHFFFAOYSA-N

> <FORMULA>
C12H14O3

> <MOLECULAR_WEIGHT>
206.2378

> <EXACT_MASS>
206.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.281102713698136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-(prop-2-en-1-yl)phenyl acetate

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.5214062576666665

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901685759396831

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
57.94090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eugenyl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012393

> <GENERIC_NAME>
Aceteugenol

$$$$