Molecule

ID:96098

General Information
Structure
Molecular Formula
C₁₃H₈Cl₂F₃N₃
Molecular Mass
334.1239296
Exact Mass
333.00473729
Charge
0
InChI
InChI=1S/C13H8Cl2F3N3/c14-11-4-8(5-12(15)20-11)7-19-21-10-3-1-2-9(6-10)13(16,17)18/h1-7,21H
InChIKey
CFEVPQLROGXWMY-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(/C=N/Nc2cccc(c2)C(F)(F)F)cc(n1)Cl
Isomeric Smiles
n1c(cc(cc1Cl)/C=N/Nc1cccc(c1)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
16.807278
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.1077385
LogD (pH = 7.4)
5.109148
Log P
5.1092324
Molar Refractivity
79.9287
Polarizability
27.835512
Polar Surface Area
37.28
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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