Mrv1652303102016512D          

  9  8  0  0  0  0            999 V2000
    6.6497  -11.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747  -11.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872  -11.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122  -11.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247  -12.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9497  -12.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122  -13.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372  -11.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872  -10.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  2  0  0  0  0
  9  2  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096048

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)

> <INCHI_KEY>
YHUFRVYVNKGICT-UHFFFAOYSA-N

> <FORMULA>
C5H6O4

> <MOLECULAR_WEIGHT>
130.0987

> <EXACT_MASS>
130.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.22031903568083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dioxopentanoic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
0.02081323133333319

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.184655951148393

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8258623112012122

> <JCHEM_PKA_STRONGEST_BASIC>
-8.166428234808944

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
27.9444

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dioxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096048

> <GENERIC_NAME>
Gamma-delta-Dioxovaleric acid

$$$$