Molecule

ID:104199

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O₃
Molecular Mass
158.19496
Exact Mass
158.09429431
Charge
0
InChI
InChI=1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3
InChIKey
LSACYLWPPQLVSM-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)OC(=O)C(C)C)C
Isomeric Smiles
CC(C)C(=O)OC(=O)C(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.17
LogD (pH = 5.5)
2.17
Log P
2.17
Rotatable Bonds
4
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-7.02
Polar Surface Area
43.37
Polarizability
16.96
Molar Refractivity
40.48
LOG S
-1.80
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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