Molecule

ID:90441

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₂
Molecular Mass
198.30188
Exact Mass
198.16197994
Charge
0
InChI
InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3
InChIKey
ZSKAJFSSXURRGL-UHFFFAOYSA-N
Canonic Smiles
COC(C=C(CCC=C(C)C)C)OC
Isomeric Smiles
O(C(/C=C(/CCC=C(C)C)\C)OC)C
Calculated Properties
JChem
LogD (pH = 7.4)
3.42
LogD (pH = 5.5)
3.42
Log P
3.42
Rotatable Bonds
6
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-4.02
Polar Surface Area
18.46
Polarizability
24.52
Molar Refractivity
61.71
LOG S
-2.55
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
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