Mrv1652305112022002D          

  5  4  0  0  0  0            999 V2000
   -2.0199    1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    2.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    1.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008295

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3

> <INCHI_KEY>
AIJULSRZWUXGPQ-UHFFFAOYSA-N

> <FORMULA>
C3H4O2

> <MOLECULAR_WEIGHT>
72.0627

> <EXACT_MASS>
72.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.421644584802687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopropanal

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.19595048433333334

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.38193786809808

> <JCHEM_PKA_STRONGEST_BASIC>
-8.021418549550578

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
17.0511

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylglyoxal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008295

> <GENERIC_NAME>
2-Oxopropanal

$$$$