Molecule

ID:108544

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₂
Molecular Mass
198.30188
Exact Mass
198.16197994
Charge
0
InChI
InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3
InChIKey
MBZRJSQZCBXRGK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OC1CCC(CC1)C(C)(C)C
Isomeric Smiles
CC(=O)OC1CCC(CC1)C(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0404727
LogD (pH = 7.4)
3.0404727
Log P
3.0404727
Molar Refractivity
56.6003
Polarizability
22.865665
Polar Surface Area
26.3
Rotatable Bonds
3
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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