Molecule

ID:41472

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₃N₂S
Molecular Mass
272.2893496
Exact Mass
272.05950402
Charge
0
InChI
InChI=1S/C12H11F3N2S/c1-7-10(6-16)18-11(17-7)8-2-4-9(5-3-8)12(13,14)15/h2-5H,6,16H2,1H3
InChIKey
DUJZUDMEISQWHO-UHFFFAOYSA-N
Canonic Smiles
NCc1sc(nc1C)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
n1c(sc(c1C)CN)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.16137363
LogD (pH = 7.4)
1.7075086
Log P
2.9242353
Molar Refractivity
75.1907
Polarizability
24.560034
Polar Surface Area
38.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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