Molecule

ID:111244

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O
Molecular Mass
100.15888
Exact Mass
100.088815
Charge
0
InChI
InChI=1S/C6H12O/c1-4-5(2)6(3)7/h4-7H,1H2,2-3H3
InChIKey
COIPQIFWUIDWLU-UHFFFAOYSA-N
Canonic Smiles
CC(C(O)C)C=C
Isomeric Smiles
CC(O)C(C)C=C
Calculated Properties
JChem
Acid pKa
18.309725
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.2828817
LogD (pH = 7.4)
1.2828819
Log P
1.2828819
Molar Refractivity
31.0694
Polarizability
12.164464
Polar Surface Area
20.23
Rotatable Bonds
2
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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