Molecule

ID:95248

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈Cl₂F₃N₃OS
Molecular Mass
394.1990296
Exact Mass
392.97172291
Charge
0
InChI
InChI=1S/C14H8Cl2F3N3OS/c15-10-4-7(5-11(16)21-10)12(23)22-13(24)20-9-3-1-2-8(6-9)14(17,18)19/h1-6H,(H2,20,22,23,24)
InChIKey
STLKPXBHYVLROI-UHFFFAOYSA-N
Canonic Smiles
S=C(NC(=O)c1cc(Cl)nc(c1)Cl)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
N(C(=S)Nc1cccc(c1)C(F)(F)F)C(=O)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
5.428226
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.6028204
LogD (pH = 7.4)
3.695464
Log P
4.9186826
Molar Refractivity
93.374
Polarizability
33.395588
Polar Surface Area
54.02
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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