Mrv0541 02241201182D          

  9  8  0  0  0  0            999 V2000
   11.5906   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1595   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -8.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0179   -9.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284   -9.3390    0.0000 C   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
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB027867

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)

> <INCHI_KEY>
BDCLDNALSPBWPQ-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.107100832891428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxohexanoic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
1.1436127663333333

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.05721981236464

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.367316556294894

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537351776401355

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.766800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027867

> <GENERIC_NAME>
3-Oxohexanoic acid

$$$$