Mrv1652305271900132D          

  8  8  0  0  0  0            999 V2000
   26.2050  -11.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7530  -11.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8723  -11.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6175  -10.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7925  -10.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6569  -11.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5376  -11.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2700  -10.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008075

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3

> <INCHI_KEY>
JBFHTYHTHYHCDJ-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.15642395669613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyloxolan-2-one

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.0886487253333332

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042532034562416

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
29.2509

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-hexalactone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008075

> <GENERIC_NAME>
4-Ethyl-gamma-butyrolactone

$$$$