Molecule

ID:6479

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇F₆NO₂
Molecular Mass
299.1691992
Exact Mass
299.03809779
Charge
0
InChI
InChI=1S/C11H7F6NO2/c12-10(13,14)5-19-8-2-1-3-9(7(8)4-18)20-6-11(15,16)17/h1-3H,5-6H2
InChIKey
YVHZUTZJZUYWBO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(OCC(F)(F)F)cccc1OCC(F)(F)F
Isomeric Smiles
c1(cccc(c1C#N)OCC(F)(F)F)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.55654
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.424192
LogD (pH = 7.4)
3.424192
Log P
3.424192
Molar Refractivity
55.6062
Polarizability
20.155748
Polar Surface Area
42.25
Rotatable Bonds
6
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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