Mrv1652303262014172D          

  9  8  0  0  0  0            999 V2000
   12.5283  -13.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3532  -13.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7657  -14.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7657  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5907  -12.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0032  -11.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8281  -11.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2405  -11.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655  -11.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041017

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)

> <INCHI_KEY>
PNPPVRALIYXJBW-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.320507164070865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-oxohexanoic acid

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.3320381103333333

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.79436951876654

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475655404572721

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944310508720402

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.813599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Adipate semialdehyde

> <CAS>
928-81-4

$$$$