Molecule

ID:40989

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈ClF₃N₂
Molecular Mass
296.6749296
Exact Mass
296.03281061
Charge
0
InChI
InChI=1S/C14H8ClF3N2/c15-12-6-10(14(16,17)18)8-20-13(12)11(7-19)9-4-2-1-3-5-9/h1-6,8,11H
InChIKey
HFUBHWSPCDGFND-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ncc(cc1Cl)C(F)(F)F)c1ccccc1
Isomeric Smiles
c1(cc(c(nc1)C(c1ccccc1)C#N)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.387807
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.995789
LogD (pH = 7.4)
3.995358
Log P
3.9958043
Molar Refractivity
69.264
Polarizability
25.56958
Polar Surface Area
36.68
Rotatable Bonds
3
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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