Mrv0541 02241217022D          

 13 13  0  0  0  0            999 V2000
   -2.0330   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    0.0000    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020616

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC1=C(O)C=C(\C=C\C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+

> <INCHI_KEY>
RADIRXJQODWKGQ-HWKANZROSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.2277

> <EXACT_MASS>
178.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.540075057686828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.9921542459999997

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.843462593408686

> <JCHEM_PKA_STRONGEST_BASIC>
-4.902425500911329

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
54.6105

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020616

> <GENERIC_NAME>
2-Ethoxy-5-(1-propenyl)phenol

$$$$