Molecule

ID:106132

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀O₂
Molecular Mass
196.286
Exact Mass
196.14632988
Charge
0
InChI
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
InChIKey
UWKAYLJWKGQEPM-UHFFFAOYSA-N
Canonic Smiles
C=CC(OC(=O)C)(CCC=C(C)C)C
Isomeric Smiles
CC(=CCCC(C)(OC(=O)C)C=C)C
Calculated Properties
JChem
LogD (pH = 7.4)
3.09
LogD (pH = 5.5)
3.09
Log P
3.09
Rotatable Bonds
6
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-7.02
Polar Surface Area
26.30
Polarizability
23.26
Molar Refractivity
59.36
LOG S
-2.73
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation