Molecule

ID:71414

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₃
Molecular Mass
156.17908
Exact Mass
156.07864424
Charge
0
InChI
InChI=1S/C8H12O3/c1-3-11-7(10)8(4-5-8)6(2)9/h3-5H2,1-2H3
InChIKey
DISZFIFAESWGBI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1(CC1)C(=O)C
Isomeric Smiles
CC(=O)C1(C(=O)OCC)CC1
Calculated Properties
JChem
Acid pKa
18.3559
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.136485
LogD (pH = 7.4)
1.136485
Log P
1.136485
Molar Refractivity
39.3299
Polarizability
15.617719
Polar Surface Area
43.37
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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