Mrv0541 02231220522D          

  4  3  0  0  0  0            999 V2000
    0.3598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB024089

> <DATABASE_NAME>
foodb

> <SMILES>
O=CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C3H2O/c1-2-3-4/h1,3H

> <INCHI_KEY>
IJNJLGFTSIAHEA-UHFFFAOYSA-N

> <FORMULA>
C3H2O

> <MOLECULAR_WEIGHT>
54.0474

> <EXACT_MASS>
54.010564686

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
4.921298904749368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-ynal

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
0.02335348066666667

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.840583829211837

> <JCHEM_PKA_STRONGEST_BASIC>
-5.533238177875683

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
14.8586

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propiolaldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB024089

> <GENERIC_NAME>
2-Propyn-1-al

$$$$