Molecule

ID:108819

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O₄
Molecular Mass
174.19436
Exact Mass
174.08920893
Charge
0
InChI
InChI=1S/C8H14O4/c1-3-8(2,4-6(9)10)5-7(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
XAWFHZMTJUGGEE-UHFFFAOYSA-N
Canonic Smiles
CCC(CC(=O)O)(CC(=O)O)C
Isomeric Smiles
CCC(C)(CC(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.1427784
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.981405
LogD (pH = 7.4)
-4.485549
Log P
1.0777205
Molar Refractivity
41.7627
Polarizability
16.595043
Polar Surface Area
74.6
Rotatable Bonds
5
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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