Molecule

ID:42559

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃Cl₂F₃N₄O₂
Molecular Mass
349.1370296
Exact Mass
348.0367657
Charge
0
InChI
InChI=1S/C10H12ClF3N4O2.ClH/c11-7-3-6(10(12,13)14)4-18-9(7)17-2-1-16-8(19)5-20-15;/h3-4H,1-2,5,15H2,(H,16,19)(H,17,18);1H
InChIKey
KXDLJTBLZSHEQP-UHFFFAOYSA-N
Canonic Smiles
NOCC(=O)NCCNc1ncc(cc1Cl)C(F)(F)F.Cl
Isomeric Smiles
c1(cc(c(nc1)NCCNC(=O)CON)Cl)C(F)(F)F.Cl
Calculated Properties
JChem
Acid pKa
12.424306
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.6544298
LogD (pH = 7.4)
0.6652162
Log P
0.66535836
Molar Refractivity
68.3524
Polarizability
24.734238
Polar Surface Area
89.27
Rotatable Bonds
7
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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