Molecule

ID:108786

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀O
Molecular Mass
192.2973
Exact Mass
192.15141526
Charge
0
InChI
InChI=1S/C13H20O/c1-5-13(4,6-2)11-7-8-12(14)10(3)9-11/h7-9,14H,5-6H2,1-4H3
InChIKey
YAHLKNBZQFSSCY-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(c(c1)C)O)(CC)C
Isomeric Smiles
CCC(C)(CC)c1ccc(O)c(C)c1
Calculated Properties
JChem
Acid pKa
10.579846
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.617292
LogD (pH = 7.4)
4.61701
Log P
4.6172953
Molar Refractivity
60.948
Polarizability
23.699652
Polar Surface Area
20.23
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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