Molecule

ID:41615

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClF₃N₂OS
Molecular Mass
336.7603896
Exact Mass
336.03109635
Charge
0
InChI
InChI=1S/C13H12ClF3N2OS/c1-19-12(10(6-20)11(18-19)13(15,16)17)21-7-8-2-4-9(14)5-3-8/h2-5,20H,6-7H2,1H3
InChIKey
YIYBNVKXVKIVGK-UHFFFAOYSA-N
Canonic Smiles
OCc1c(SCc2ccc(cc2)Cl)n(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(c(n(n1)C)SCc1ccc(Cl)cc1)CO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.111483
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8397026
LogD (pH = 7.4)
3.8397028
Log P
3.8397028
Molar Refractivity
88.8578
Polarizability
28.928568
Polar Surface Area
38.05
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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