Molecule

ID:101875

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₃N₂OS₂
Molecular Mass
342.3592696
Exact Mass
342.01083958
Charge
0
InChI
InChI=1S/C14H9F3N2OS2/c1-6(20)12-11(18)10-7(14(15,16)17)5-8(19-13(10)22-12)9-3-2-4-21-9/h2-5H,18H2,1H3
InChIKey
IOIBZFRQAKDLMT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1sc2c(c1N)c(cc(n2)c1cccs1)C(F)(F)F
Isomeric Smiles
c12c(c(sc1nc(cc2C(F)(F)F)c1sccc1)C(=O)C)N
Calculated Properties
JChem
Acid pKa
15.317444
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.198293
LogD (pH = 7.4)
4.198293
Log P
4.198293
Molar Refractivity
79.7089
Polarizability
30.535484
Polar Surface Area
55.98
Rotatable Bonds
3
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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