Mrv0541 02231220522D          

  5  4  0  0  0  0            999 V2000
   13.4106   -9.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6969   -9.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282   -9.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4106   -8.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832  -10.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  3  0  0  0  0
M  END
> <DATABASE_ID>
FDB024090

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)

> <INCHI_KEY>
UORVCLMRJXCDCP-UHFFFAOYSA-N

> <FORMULA>
C3H2O2

> <MOLECULAR_WEIGHT>
70.0468

> <EXACT_MASS>
70.005479308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.795843695723499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-ynoic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.18196973299999997

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9903685717786654

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
15.783999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propiolic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB024090

> <GENERIC_NAME>
Propynoic acid

$$$$