Mrv0541 02241203522D          

  8  7  0  0  0  0            999 V2000
   12.9073   -8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6217   -8.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3362   -8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0507   -8.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7651   -8.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1928   -8.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0507   -7.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1928   -7.2801    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  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012233

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)

> <INCHI_KEY>
VBKPPDYGFUZOAJ-UHFFFAOYSA-N

> <FORMULA>
C5H8O3

> <MOLECULAR_WEIGHT>
116.1152

> <EXACT_MASS>
116.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.259526180472978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-oxopentanoic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.11253055466666681

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.093422671780562

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.327464753861699

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944627704913942

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
27.212600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012233

> <GENERIC_NAME>
Glutarate semialdehyde

$$$$