Mrv1652309272007432D          

  6  5  0  0  0  0            999 V2000
    0.9153   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -1.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008243

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3

> <INCHI_KEY>
JLIDVCMBCGBIEY-UHFFFAOYSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.451580430570697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pent-1-en-3-one

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.5631086623333332

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7415103056395775

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.4694

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-penten-3-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008243

> <GENERIC_NAME>
1-Penten-3-one

$$$$