Mrv1652305291811322D          

 10 10  0  0  0  0            999 V2000
    0.5000    1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -0.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  5  2  0  0  0  0
  5  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012373

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=C(CC=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2

> <INCHI_KEY>
RGIBXDHONMXTLI-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.951158099886104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(prop-2-en-1-yl)phenol

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.768251227333333

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50147367907245

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958425173561264

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.3262

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chavicol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012373

> <GENERIC_NAME>
Chavicol

$$$$