Molecule

ID:62327

General Information
Structure
Molecular Formula
C₁₀H₁₅Cl₂F₃N₄
Molecular Mass
319.1541096
Exact Mass
318.06258652
Charge
0
InChI
InChI=1S/C10H13F3N4.2ClH/c11-10(12,13)8-4-7(16-9(14)17-8)6-2-1-3-15-5-6;;/h4,6,15H,1-3,5H2,(H2,14,16,17);2*1H
InChIKey
NEQUWZRJQAOYTN-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(cc(n1)C(F)(F)F)C1CCCNC1.Cl.Cl
Isomeric Smiles
C(c1nc(nc(c1)C1CNCCC1)N)(F)(F)F.Cl.Cl
Calculated Properties
JChem
Acid pKa
16.246403
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6374855
LogD (pH = 7.4)
-0.65732193
Log P
1.5541499
Molar Refractivity
57.8395
Polarizability
20.825762
Polar Surface Area
63.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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