Mrv0541 05061306282D          

  6  6  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006046

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1OCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2

> <INCHI_KEY>
VIHAEDVKXSOUAT-UHFFFAOYSA-N

> <FORMULA>
C4H4O2

> <MOLECULAR_WEIGHT>
84.0734

> <EXACT_MASS>
84.021129372

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.476396106679556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.5366155886666665

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.366791671417149

> <JCHEM_PKA_STRONGEST_BASIC>
-6.810635355667466

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
21.247400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5H)-furanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-HYDROXY-2-BUTENOIC ACID GAMMA-LACTONE

> <CAS>
497-23-4

$$$$