Molecule

ID:108321

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₂
Molecular Mass
198.30188
Exact Mass
198.16197994
Charge
0
InChI
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
InChIKey
JOZKFWLRHCDGJA-UHFFFAOYSA-N
Canonic Smiles
CC(CCC=C(C)C)CCOC(=O)C
Isomeric Smiles
CC(CCOC(=O)C)CCC=C(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
3.19
LogD (pH = 5.5)
3.19
Log P
3.19
Rotatable Bonds
7
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-6.99
Polar Surface Area
26.30
Polarizability
24.66
Molar Refractivity
59.64
LOG S
-3.28
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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