Molecule

ID:26708

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅F₃N₂OS
Molecular Mass
328.3526096
Exact Mass
328.08571877
Charge
0
InChI
InChI=1S/C15H15F3N2OS/c1-3-11-8(2)22-13(19)12(11)14(21)20-10-6-4-5-9(7-10)15(16,17)18/h4-7H,3,19H2,1-2H3,(H,20,21)
InChIKey
ZNHXTNWBZDMBFS-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)sc(c1C(=O)Nc1cccc(c1)C(F)(F)F)N
Isomeric Smiles
c1(c(sc(c1CC)C)N)C(=O)Nc1cc(C(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
11.107793
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.3143396
LogD (pH = 7.4)
5.314261
Log P
5.314342
Molar Refractivity
83.2298
Polarizability
29.245285
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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