Molecule

ID:95253

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅Cl₂F₃N₄
Molecular Mass
309.0747096
Exact Mass
307.9843362
Charge
0
InChI
InChI=1S/C10H5Cl2F3N4/c11-7-17-8(12)19-9(18-7)16-6-3-1-2-5(4-6)10(13,14)15/h1-4H,(H,16,17,18,19)
InChIKey
FAFZIJKMZUBDSO-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Nc2cccc(c2)C(F)(F)F)nc(n1)Cl
Isomeric Smiles
n1c(nc(nc1Cl)Cl)Nc1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.656533
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.6693926
LogD (pH = 7.4)
4.6693697
Log P
4.669393
Molar Refractivity
67.9247
Polarizability
23.842564
Polar Surface Area
50.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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