Molecule
ID:96428
General Information
Molecular Formula
C₁₇H₉Cl₂F₃N₂OS
Molecular Mass
417.2323696
Exact Mass
415.97647394
Charge
0
InChI
InChI=1S/C17H9Cl2F3N2OS/c18-12-6-10(7-13(19)24-12)16(25)23-11-8-26-15(17(20,21)22)14(11)9-4-2-1-3-5-9/h1-8H,(H,23,25)
InChIKey
NNUYLJQJRJGEQT-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)Nc1csc(c1c1ccccc1)C(F)(F)F
Isomeric Smiles
s1c(c(c2ccccc2)c(c1)NC(=O)c1cc(nc(c1)Cl)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.008688
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.93258
LogD (pH = 7.4)
5.8435597
Log P
5.933857
Molar Refractivity
99.1666
Polarizability
36.6791
Polar Surface Area
41.99
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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