Mrv1572004191603522D          

  6  6  0  0  0  0            999 V2000
    0.4125    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  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>
CHEM013615

> <DATABASE_NAME>
chemdb

> <SMILES>
C=C1CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2

> <INCHI_KEY>
WASQWSOJHCZDFK-UHFFFAOYSA-N

> <FORMULA>
C4H4O2

> <MOLECULAR_WEIGHT>
84.074

> <EXACT_MASS>
84.021129369

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.649806696770913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylideneoxetan-2-one

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.08109592266666657

> <ALOGPS_LOGS>
0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.771314652002136

> <JCHEM_PKA_STRONGEST_BASIC>
-7.243169251577513

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
20.315800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diketene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Diketene

> <CAS>
674-82-8

> <SYNONYMS>
but-3-en-3-olide; Fatty acids, tallow, hydrogenated, dimers, diketene derivs.

$$$$