Molecule

ID:108808

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂O
Molecular Mass
194.31318
Exact Mass
194.16706532
Charge
0
InChI
InChI=1S/C13H22O/c1-5-7-9-13(6-2,11-14)10-8-12(3)4/h10-11H,5-7,9H2,1-4H3
InChIKey
DQEUSQNLDFHEBF-UHFFFAOYSA-N
Canonic Smiles
CCCCC(C=C=C(C)C)(C=O)CC
Isomeric Smiles
CCCCC(CC)(C=O)C=C=C(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.203348
LogD (pH = 7.4)
4.203348
Log P
4.203348
Molar Refractivity
62.707
Polarizability
23.983326
Polar Surface Area
17.07
Rotatable Bonds
6
Lipinski's Rule of Five
true
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