Mrv1652304172017352D          

  5  4  0  0  0  0            999 V2000
    1.8576   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 C   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  5  2  0  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004047

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3

> <INCHI_KEY>
FUSUHKVFWTUUBE-UHFFFAOYSA-N

> <FORMULA>
C4H6O

> <MOLECULAR_WEIGHT>
70.0898

> <EXACT_MASS>
70.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.552254068796541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
but-3-en-2-one

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.8625728153333332

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.945289804981293

> <JCHEM_PKA_STRONGEST_BASIC>
-4.670010321398548

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.8425

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl vinyl ketone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methyl vinyl ketone

> <CAS>
78-94-4

> <SYNONYMS>
But-3-en-2-one

$$$$