Molecule

ID:106690

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₂
Molecular Mass
128.16898
Exact Mass
128.08372962
Charge
0
InChI
InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3
InChIKey
GUARKOVVHJSMRW-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)C)C(=O)C
Isomeric Smiles
CCC(C(=O)C)C(=O)C
Calculated Properties
JChem
Acid pKa
9.226621
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3156079
LogD (pH = 7.4)
1.3093141
Log P
1.3156887
Molar Refractivity
35.2655
Polarizability
13.774667
Polar Surface Area
34.14
Rotatable Bonds
3
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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