Molecule

ID:107096

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄O
Molecular Mass
102.17476
Exact Mass
102.10446507
Charge
0
InChI
InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3
InChIKey
WVYWICLMDOOCFB-UHFFFAOYSA-N
Canonic Smiles
CC(CC(O)C)C
Isomeric Smiles
CC(C)CC(C)O
Calculated Properties
JChem
Acid pKa
18.004978
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.508916
LogD (pH = 7.4)
1.508916
Log P
1.508916
Molar Refractivity
31.1023
Polarizability
12.4019375
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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