Molecule

ID:106924

General Information
Structure
Molecular Formula
C₉H₁₆O₂
Molecular Mass
156.22214
Exact Mass
156.11502975
Charge
0
InChI
InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3
InChIKey
CYLQPOIZDBIXFP-UHFFFAOYSA-N
Canonic Smiles
CCCCC=CC(=O)OCC
Isomeric Smiles
CCCC/C=C/C(=O)OCC
Calculated Properties
JChem
LogD (pH = 7.4)
2.99
LogD (pH = 5.5)
2.99
Log P
2.99
Rotatable Bonds
6
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-6.79
Polar Surface Area
26.30
Polarizability
18.34
Molar Refractivity
46.29
LOG S
-2.90
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