Mrv1652304202019262D          

  6  5  0  0  0  0            999 V2000
   18.2463   -2.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5318   -4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2463   -3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171   -3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9608   -4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1026   -4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112172

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+

> <INCHI_KEY>
LABTWGUMFABVFG-ONEGZZNKSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.649396744260631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-pent-3-en-2-one

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.24920781

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.861101976908156

> <JCHEM_PKA_STRONGEST_BASIC>
-4.45398986351502

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
26.516

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-3-penten-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB112172

> <GENERIC_NAME>
Methyl propenyl ketone

$$$$