Molecule

ID:95245

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₆NO₂
Molecular Mass
301.1850792
Exact Mass
301.05374785
Charge
0
InChI
InChI=1S/C11H9F6NO2/c12-10(13,14)6-2-1-5(3-8(18)9(19)20)7(4-6)11(15,16)17/h1-2,4,8H,3,18H2,(H,19,20)
InChIKey
IVYPAKPAYLXGJG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1ccc(cc1C(F)(F)F)C(F)(F)F)N
Isomeric Smiles
FC(c1ccc(c(c1)C(F)(F)F)CC(N)C(=O)O)(F)F
Calculated Properties
JChem
Acid pKa
1.1290243
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.57069886
LogD (pH = 7.4)
0.56635165
Log P
0.5707039
Molar Refractivity
57.0637
Polarizability
20.750557
Polar Surface Area
63.32
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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