Mrv2104 05262302192D          

  8  7  0  0  0  0            999 V2000
    0.0000    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335077

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8)

> <INCHI_KEY>
QWZIITCYKKSZGN-UHFFFAOYNA-N

> <FORMULA>
C4H6O4

> <MOLECULAR_WEIGHT>
118.088

> <EXACT_MASS>
118.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.992291038357568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-oxobutanoic acid

> <JCHEM_LOGP>
-0.1826098503333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.837150410570382

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.816658420127526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4687060986779934

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
24.185800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0335077

> <GENERIC_NAME>
xi-3-Hydroxy-2-oxobutanoic acid

$$$$