Mrv1652305271900092D          

  7  7  0  0  0  0            999 V2000
   -1.4021    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821    0.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012014

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3

> <INCHI_KEY>
GAEKPEKOJKCEMS-UHFFFAOYSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.161339832875981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyloxolan-2-one

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.5661263303333333

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041941973796066

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
24.7269

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-valerolactone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012014

> <GENERIC_NAME>
(±)-Dihydro-5-methyl-2(3H)-furanone

$$$$