Mrv0541 05061305482D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025173

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h5H,1-2H2,(H,7,8)

> <INCHI_KEY>
PUWWONYMIXRVQF-UHFFFAOYSA-N

> <FORMULA>
C4H6O4

> <MOLECULAR_WEIGHT>
118.088

> <EXACT_MASS>
118.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.13867204829907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-0.5143613563333335

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.817298203766416

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.909263094058005

> <JCHEM_PKA_STRONGEST_BASIC>
-2.451055381370659

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
24.3913

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroxy-2-oxobutanoic acid

> <CAS>
22136-38-5

$$$$