Mrv1652303202018592D          

  7  7  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008156

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3

> <INCHI_KEY>
CHCCBPDEADMNCI-UHFFFAOYSA-N

> <FORMULA>
C6H8O

> <MOLECULAR_WEIGHT>
96.1271

> <EXACT_MASS>
96.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.638794664530376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
1.284810361

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.31254068363707

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5323626072379675

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
29.0217

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008156

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

$$$$