Mrv0541 02241218392D          

  7  7  0  0  0  0            999 V2000
    1.4021   -0.1233    0.0000 O   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
    0.0821   -0.7833    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
   -0.7421    0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.7833    0.0000 C   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  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000776

> <DATABASE_NAME>
foodb

> <SMILES>
CC1OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3

> <INCHI_KEY>
BGLUXFNVVSVEET-UHFFFAOYSA-N

> <FORMULA>
C5H6O2

> <MOLECULAR_WEIGHT>
98.0999

> <EXACT_MASS>
98.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.440003818526934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9531906133333332

> <ALOGPS_LOGS>
0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.603358244772529

> <JCHEM_PKA_STRONGEST_BASIC>
-6.818888195642315

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
25.666200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α,β-angelica lactone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000776

> <GENERIC_NAME>
5-Methyl-2(3H)-furanone

$$$$