Molecule

ID:71748

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₃
Molecular Mass
156.17908
Exact Mass
156.07864424
Charge
0
InChI
InChI=1S/C8H12O3/c1-4-11-5-8(6(2)9)7(3)10/h5H,4H2,1-3H3
InChIKey
ITTXGKOHFZJUEX-UHFFFAOYSA-N
Canonic Smiles
CCOC=C(C(=O)C)C(=O)C
Isomeric Smiles
CC(=O)C(=COCC)C(=O)C
Calculated Properties
JChem
Acid pKa
17.911146
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.6586643
LogD (pH = 7.4)
0.6586643
Log P
0.6586643
Molar Refractivity
41.9454
Polarizability
16.083376
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
No Data Available
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Molecule Details
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References
Bioactivity
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