Molecule

ID:4159

General Information
Structure
Molecular Formula
C₅H₈O₅
Molecular Mass
148.11402
Exact Mass
148.03717336
Charge
0
InChI
InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)
InChIKey
ZQHYXNSQOIDNTL-UHFFFAOYSA-N
Canonic Smiles
OC(CC(=O)O)CC(=O)O
Isomeric Smiles
OC(CC(=O)O)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-7.40
LogD (pH = 5.5)
-4.23
Log P
-1.03
Rotatable Bonds
4
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.52
Polar Surface Area
94.83
Polarizability
12.91
Molar Refractivity
29.50
LOG S
0.54
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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