Molecule

ID:96719

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₃ClF₆N₄OS
Molecular Mass
542.8839392
Exact Mass
542.04027906
Charge
0
InChI
InChI=1S/C23H13ClF6N4OS/c24-19-8-7-14(11-31-19)20-32-33-21(34(20)17-6-2-5-16(10-17)23(28,29)30)36-12-18(35)13-3-1-4-15(9-13)22(25,26)27/h1-11H,12H2
InChIKey
CARZEUYGXSYCEI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)c1nnc(n1c1cccc(c1)C(F)(F)F)SCC(=O)c1cccc(c1)C(F)(F)F
Isomeric Smiles
n1(c2cccc(c2)C(F)(F)F)c(nnc1SCC(=O)c1cccc(c1)C(F)(F)F)c1ccc(nc1)Cl
Calculated Properties
JChem
Acid pKa
14.452174
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.786581
LogD (pH = 7.4)
5.7865996
Log P
5.7866
Molar Refractivity
147.2623
Polarizability
46.50241
Polar Surface Area
60.67
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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