Molecule

ID:108784

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O
Molecular Mass
126.19616
Exact Mass
126.10446507
Charge
0
InChI
InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
InChIKey
UHEPJGULSIKKTP-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CCC=C(C)C
Isomeric Smiles
CC(=O)CCC=C(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.02
LogD (pH = 5.5)
2.02
Log P
2.02
Rotatable Bonds
3
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
19.60
Polar Surface Area
17.07
Polarizability
15.53
Molar Refractivity
40.02
LOG S
-1.42
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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