Mrv0541 02231219142D          

  8  7  0  0  0  0            999 V2000
   17.9009   -4.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3298   -4.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6154   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4720   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1866   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7576   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9009   -4.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6154   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003366

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
KDVFRMMRZOCFLS-UHFFFAOYSA-N

> <FORMULA>
C5H8O3

> <MOLECULAR_WEIGHT>
116.1152

> <EXACT_MASS>
116.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.19453268029834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopentanoic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
1.210978465333333

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3807740318508506

> <JCHEM_PKA_STRONGEST_BASIC>
-9.65651050049784

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
27.217599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003366

> <GENERIC_NAME>
2-Oxopentanoic acid

$$$$