Molecule

ID:3698

General Information
Structure
MolImage
Molecular Formula
C₅H₈O₃
Molecular Mass
116.11522
Exact Mass
116.04734412
Charge
0
InChI
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKey
QHKABHOOEWYVLI-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)C(=O)O)C
Isomeric Smiles
CC(C)C(=O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.10
LogD (pH = 5.5)
-0.81
Log P
1.31
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.37
Polar Surface Area
54.37
Polarizability
11.04
Molar Refractivity
27.19
LOG S
-0.75
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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