Mrv1652309042000332D          

  5  4  0  0  0  0            999 V2000
   -0.9590   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012041

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

> <INCHI_KEY>
XLSMFKSTNGKWQX-UHFFFAOYSA-N

> <FORMULA>
C3H6O2

> <MOLECULAR_WEIGHT>
74.0785

> <EXACT_MASS>
74.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.262209790221975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxypropan-2-one

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-0.7109682376666667

> <ALOGPS_LOGS>
0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.938330218134272

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.88249458963422

> <JCHEM_PKA_STRONGEST_BASIC>
-3.287527368936204

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.897

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetone alcohol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012041

> <GENERIC_NAME>
1-Hydroxy-2-propanone

$$$$