Molecule

ID:90539

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O
Molecular Mass
100.15888
Exact Mass
100.088815
Charge
0
InChI
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
InChIKey
JARKCYVAAOWBJS-UHFFFAOYSA-N
Canonic Smiles
CCCCCC=O
Isomeric Smiles
O=CCCCCC
Calculated Properties
JChem
LogD (pH = 7.4)
1.65
LogD (pH = 5.5)
1.65
Log P
1.65
Rotatable Bonds
4
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
17.93
Polar Surface Area
17.07
Polarizability
12.35
Molar Refractivity
30.15
LOG S
-1.22
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation