Molecule

ID:108302

General Information
Structure
MolImage
Molecular Formula
C₅H₆O₃
Molecular Mass
114.09934
Exact Mass
114.03169405
Charge
0
InChI
InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h3H,2H2,1H3
InChIKey
DFATXMYLKPCSCX-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C(=O)O1)C
Isomeric Smiles
CC1CC(=O)OC1=O
Calculated Properties
JChem
LogD (pH = 7.4)
0.28
LogD (pH = 5.5)
0.28
Log P
0.28
Rotatable Bonds
0
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-7.01
Polar Surface Area
43.37
Polarizability
10.23
Molar Refractivity
24.91
LOG S
-0.49
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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