Molecule

ID:76554

General Information
Structure
Molecular Formula
C₁₀H₁₆O₂
Molecular Mass
168.23284
Exact Mass
168.11502975
Charge
0
InChI
InChI=1S/C10H16O2/c1-9(2,11)7-8-10(12)5-3-4-6-10/h11-12H,3-6H2,1-2H3
InChIKey
HTZKJXWNKVXQDU-UHFFFAOYSA-N
Canonic Smiles
CC(C#CC1(O)CCCC1)(O)C
Isomeric Smiles
OC1(C#CC(O)(C)C)CCCC1
Calculated Properties
JChem
Acid pKa
13.09708
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2407871
LogD (pH = 7.4)
1.2407863
Log P
1.2407871
Molar Refractivity
48.4768
Polarizability
18.561663
Polar Surface Area
40.46
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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