Molecule

ID:9730

General Information
Structure
Molecular Formula
C₁₁H₆F₆O
Molecular Mass
268.1551592
Exact Mass
268.03228413
Charge
0
InChI
InChI=1S/C11H6F6O/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h4-6,18H,3H2
InChIKey
UWJBHKXJMSHKKD-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(cc(cc(c1)C#CCO)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.110194
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.435437
LogD (pH = 7.4)
3.435437
Log P
3.435437
Molar Refractivity
50.4532
Polarizability
18.133516
Polar Surface Area
20.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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