Molecule

ID:111631

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O₄
Molecular Mass
174.19436
Exact Mass
174.08920893
Charge
0
InChI
InChI=1S/C8H14O4/c1-6(3-4-8(10)11)5-12-7(2)9/h6H,3-5H2,1-2H3,(H,10,11)
InChIKey
OCLVCORVKBNFRN-UHFFFAOYSA-N
Canonic Smiles
CC(COC(=O)C)CCC(=O)O
Isomeric Smiles
CC(CCC(=O)O)COC(=O)C
Calculated Properties
JChem
Acid pKa
4.4514213
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3485931
LogD (pH = 7.4)
-2.1120927
Log P
0.7357471
Molar Refractivity
42.0244
Polarizability
16.831173
Polar Surface Area
63.6
Rotatable Bonds
6
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
No Data Available
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Molecule Details
References
Bioactivity
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