Molecule

ID:79568

General Information
Structure
Molecular Formula
C₅H₆O₃
Molecular Mass
114.09934
Exact Mass
114.03169405
Charge
0
InChI
InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)
InChIKey
XGTKSWVCNVUVHG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)/C=C/C(=O)O
Isomeric Smiles
O=C(/C=C/C(=O)C)O
Calculated Properties
JChem
Acid pKa
3.6266563
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5809252
LogD (pH = 7.4)
-3.0448396
Log P
0.2887112
Molar Refractivity
28.1581
Polarizability
10.370052
Polar Surface Area
54.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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