Molecule

ID:40990

General Information
Structure
MolImage
Molecular Formula
C₁₄H₆Cl₃F₃N₂
Molecular Mass
365.5650496
Exact Mass
363.9548659
Charge
0
InChI
InChI=1S/C14H6Cl3F3N2/c15-9-2-1-3-10(16)12(9)8(5-21)13-11(17)4-7(6-22-13)14(18,19)20/h1-4,6,8H
InChIKey
QPFCQUDSQBPLHW-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1c(Cl)cccc1Cl)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
C(c1ncc(cc1Cl)C(F)(F)F)(c1c(Cl)cccc1Cl)C#N
Calculated Properties
JChem
Acid pKa
8.10226
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.202788
LogD (pH = 7.4)
5.1253257
Log P
5.2038937
Molar Refractivity
78.8736
Polarizability
29.534414
Polar Surface Area
36.68
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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