Molecule

ID:109573

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈O₂
Molecular Mass
194.27012
Exact Mass
194.13067982
Charge
0
InChI
InChI=1S/C12H18O2/c1-5-11(3,13)9-7-8-10-12(4,14)6-2/h13-14H,5-6H2,1-4H3
InChIKey
GLWDRGVPXZBLDS-UHFFFAOYSA-N
Canonic Smiles
CCC(C#CC#CC(CC)(O)C)(O)C
Isomeric Smiles
CCC(C)(O)C#CC#CC(C)(O)CC
Calculated Properties
JChem
LogD (pH = 7.4)
2.18
LogD (pH = 5.5)
2.18
Log P
2.18
Rotatable Bonds
5
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
14.53
Polar Surface Area
40.46
Polarizability
23.24
Molar Refractivity
58.84
LOG S
-2.31
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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