Mrv1652303192001463D          

  8  8  0  0  0  0            999 V2000
    2.2929   -0.7426    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -0.2382   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    1.0189   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773    0.1785   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    0.5721    0.3583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8017   -0.5503    0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -1.3475    1.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590   -0.2297    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000612

> <DATABASE_NAME>
CDB

> <SMILES>
CC[C@H]1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3/t5-/m0/s1

> <INCHI_KEY>
JBFHTYHTHYHCDJ-YFKPBYRVSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.144

> <EXACT_MASS>
114.068079562

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.216766168377298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-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>
(5S)-5-ethyloxolan-2-one

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000612

> <GENERIC_NAME>
gamma-Hexalactone

$$$$