Mrv0541 05061305592D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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    1.2375    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008151

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CC(=O)CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3

> <INCHI_KEY>
IITQJMYAYSNIMI-UHFFFAOYSA-N

> <FORMULA>
C7H10O

> <MOLECULAR_WEIGHT>
110.1537

> <EXACT_MASS>
110.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.505076488967882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.7293790260000004

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.10286243500557

> <JCHEM_PKA_STRONGEST_BASIC>
-4.472778305889139

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
33.6227

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclohexen-1-one, 3-methyl-

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008151

> <GENERIC_NAME>
3-Methyl-2-cyclohexen-1-one

$$$$