
  Mrv0541 02231219422D          

  4  3  0  0  0  0            999 V2000
   24.0025  -12.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7170  -11.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4314  -12.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0025  -12.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001684

> <DATABASE_NAME>
M2MDB

> <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_AVERAGE_POLARIZABILITY>
6.364779371580682

> <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>
15.092359249671514

> <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

$$$$
