Molecule

ID:119573

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂O
Molecular Mass
194.31318
Exact Mass
194.16706532
Charge
0
InChI
InChI=1S/C13H22O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h6,9,11-12H,5,7-8H2,1-4H3
InChIKey
DZSVIVLGBJKQAP-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)C1CC(CC=C1C)C(C)C
Isomeric Smiles
C1(CC(CC=C1C)C(C)C)C(=O)CC
Calculated Properties
JChem
Acid pKa
17.50148
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.8203642
LogD (pH = 7.4)
3.8203642
Log P
3.8203642
Molar Refractivity
61.1207
Polarizability
23.797077
Polar Surface Area
17.07
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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