Molecule

ID:119670

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀O₂
Molecular Mass
196.286
Exact Mass
196.14632988
Charge
0
InChI
InChI=1S/C12H20O2/c1-10(13)6-9-12(4)8-5-7-11(2,3)14-12/h10,13H,5,7-8H2,1-4H3
InChIKey
PCGPJMKCVJTOHT-UHFFFAOYSA-N
Canonic Smiles
CC(C#CC1(C)CCCC(O1)(C)C)O
Isomeric Smiles
C(#CC(O)C)C1(OC(CCC1)(C)C)C
Calculated Properties
JChem
Acid pKa
13.99353
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.212728
LogD (pH = 7.4)
2.2127278
Log P
2.212728
Molar Refractivity
57.7944
Polarizability
22.31504
Polar Surface Area
29.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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