Mrv1652309042000292D          

  4  3  0  0  0  0            999 V2000
   -2.1649    0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    0.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012083

> <DATABASE_NAME>
foodb

> <SMILES>
CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3

> <INCHI_KEY>
NBBJYMSMWIIQGU-UHFFFAOYSA-N

> <FORMULA>
C3H6O

> <MOLECULAR_WEIGHT>
58.0791

> <EXACT_MASS>
58.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.364779371580674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanal

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.3185738803333332

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.322359249671507

> <JCHEM_PKA_STRONGEST_BASIC>
-6.938105699195357

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
16.3452

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propionaldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012083

> <GENERIC_NAME>
Propanal

$$$$