Mrv1652309272007352D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB003228

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3

> <INCHI_KEY>
HGBOYTHUEUWSSQ-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.321567480039405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanal

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.2077112103333332

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.823955584289568

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944302342827888

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.5472

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentanal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003228

> <GENERIC_NAME>
Pentanal

$$$$