Molecule

ID:32048

General Information
Structure
Molecular Formula
C₈H₁₂O₃
Molecular Mass
156.17908
Exact Mass
156.07864424
Charge
0
InChI
InChI=1S/C8H12O3/c1-2-11-8(10)5-7(9)6-3-4-6/h6H,2-5H2,1H3
InChIKey
LFSVADABIDBSBV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)C1CC1
Isomeric Smiles
C1(CC1)C(=O)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
9.78565
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.280984
LogD (pH = 7.4)
1.2792251
Log P
1.2810065
Molar Refractivity
39.4558
Polarizability
15.617719
Polar Surface Area
43.37
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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