Mrv0541 05061305592D          

  8  8  0  0  0  0            999 V2000
   -2.3923    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    0.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008153

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3

> <INCHI_KEY>
OACYKCIZDVVNJL-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.1265

> <EXACT_MASS>
112.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.296074595483816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylcyclopentane-1,2-dione

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.4312628806666665

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.13699483999605

> <JCHEM_PKA_STRONGEST_BASIC>
-8.568755320581904

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
28.965899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylcyclopentane-1,2-dione

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008153

> <GENERIC_NAME>
3-Methyl-1,2-cyclopentanedione

$$$$