Mrv2104 03082309382D          

  9  9  0  0  0  0            999 V2000
   -1.6525    2.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623    1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101    1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    3.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    3.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    1.6904    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002519

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1OC(=O)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3

> <INCHI_KEY>
UNYNVICDCJHOPO-UHFFFAOYNA-N

> <FORMULA>
C6H8O3

> <MOLECULAR_WEIGHT>
128.127

> <EXACT_MASS>
128.047344118

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.041445778406953654

> <JCHEM_AVERAGE_POLARIZABILITY>
12.34820309554324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4,5-dimethyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.6778942036666665

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.355327105561427

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.545224050591615

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0517646399019753

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
31.915599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sotolon

> <JCHEM_VEBER_RULE>
0

$$$$