Molecule

ID:112674

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O
Molecular Mass
100.15888
Exact Mass
100.088815
Charge
0
InChI
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h6-7H,1,4H2,2-3H3
InChIKey
KPHPTSMXBAVNPX-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=C)C)O
Isomeric Smiles
CC(O)CC(=C)C
Calculated Properties
JChem
Acid pKa
17.956753
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.1612703
LogD (pH = 7.4)
1.1612703
Log P
1.1612703
Molar Refractivity
30.8798
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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