Molecule

ID:64045

General Information
Structure
Molecular Formula
C₅H₆O₃
Molecular Mass
114.09934
Exact Mass
114.03169405
Charge
0
InChI
InChI=1S/C5H6O3/c6-4-1-3(2-4)5(7)8/h3H,1-2H2,(H,7,8)
InChIKey
IENOFRJPUPTEMI-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C1)C(=O)O
Isomeric Smiles
C1(CC(=O)C1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9568367
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7291623
LogD (pH = 7.4)
-3.3615003
Log P
-0.17819855
Molar Refractivity
25.2853
Polarizability
9.929174
Polar Surface Area
54.37
Rotatable Bonds
1
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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