Mrv0541 02241201192D          

  6  5  0  0  0  0            999 V2000
   -0.1207   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -0.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -0.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000474

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)

> <INCHI_KEY>
OAKURXIZZOAYBC-UHFFFAOYSA-N

> <FORMULA>
C3H4O3

> <MOLECULAR_WEIGHT>
88.0621

> <EXACT_MASS>
88.016043994

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.274262978216537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.48973352066666664

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.702401134335275

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7620503977209387

> <JCHEM_PKA_STRONGEST_BASIC>
-7.174413486324497

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
18.062400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB03015

> <GENERIC_NAME>
Malonic semialdehyde

$$$$