Mrv0541 05061305582D          

  6  5  0  0  0  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008098

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3

> <INCHI_KEY>
GFAZHVHNLUBROE-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.166251783304203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxybutan-2-one

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.01043239066666678

> <ALOGPS_LOGS>
0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5234358532976

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.874577031998648

> <JCHEM_PKA_STRONGEST_BASIC>
-3.291042113170506

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.5239

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butanone, 1-hydroxy-

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008098

> <GENERIC_NAME>
1-Hydroxy-2-butanone

$$$$