Molecule
ID:96489
General Information
Molecular Formula
C₂₂H₁₁F₆NO₂
Molecular Mass
435.3186592
Exact Mass
435.06939792
Charge
0
InChI
InChI=1S/C22H11F6NO2/c23-21(24,25)16-9-15(10-17(11-16)22(26,27)28)20-8-6-18(31-20)5-7-19(30)14-3-1-13(12-29)2-4-14/h1-11H
InChIKey
LACWFJCSBMWSTK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)C(=O)/C=C/c1ccc(o1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
o1c(ccc1/C=C/C(=O)c1ccc(cc1)C#N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.944931
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.1295915
LogD (pH = 7.4)
6.1295915
Log P
6.1295915
Molar Refractivity
101.9506
Polarizability
37.15894
Polar Surface Area
54.0
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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