Molecule

ID:94225

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉F₃N₂S
Molecular Mass
306.3055696
Exact Mass
306.04385396
Charge
0
InChI
InChI=1S/C15H9F3N2S/c16-10-4-1-3-9(7-10)13-8-21-15(20-13)19-12-6-2-5-11(17)14(12)18/h1-8H,(H,19,20)
InChIKey
QZIIEHYVYNIFNK-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)c1csc(n1)Nc1cccc(c1F)F
Isomeric Smiles
s1c(nc(c1)c1cc(ccc1)F)Nc1c(c(ccc1)F)F
Calculated Properties
JChem
Acid pKa
10.209908
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.2170644
LogD (pH = 7.4)
5.216736
Log P
5.217396
Molar Refractivity
74.6393
Polarizability
28.816147
Polar Surface Area
24.92
Rotatable Bonds
3
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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