Molecule

ID:109885

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈O₂
Molecular Mass
170.24872
Exact Mass
170.13067982
Charge
0
InChI
InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3
InChIKey
NUYADIDKTLPDGG-UHFFFAOYSA-N
Canonic Smiles
CCC(C#CC(CC)(O)C)(O)C
Isomeric Smiles
CCC(C)(O)C#CC(C)(O)CC
Calculated Properties
JChem
Acid pKa
13.1695595
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7045131
LogD (pH = 7.4)
1.7045124
Log P
1.7045131
Molar Refractivity
50.279
Polarizability
19.287834
Polar Surface Area
40.46
Rotatable Bonds
4
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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