
  Mrv0541 02231219012D          

  7  6  0  0  0  0            999 V2000
    0.0998   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -0.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    1.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -1.0020    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  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000313

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)

> <INCHI_KEY>
UIUJIQZEACWQSV-UHFFFAOYSA-N

> <FORMULA>
C4H6O3

> <MOLECULAR_WEIGHT>
102.0886

> <EXACT_MASS>
102.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.263882313689793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-oxobutanoic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.5570992196666666

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.309920185785888

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.12725825433186

> <JCHEM_PKA_STRONGEST_BASIC>
-6.956114389966539

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
22.611600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinic semialdehyde

> <JCHEM_VEBER_RULE>
0

$$$$
