Molecule

ID:43406

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NOS
Molecular Mass
271.2582296
Exact Mass
271.02786954
Charge
0
InChI
InChI=1S/C12H8F3NOS/c1-7-10(6-17)18-11(16-7)8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3
InChIKey
TULJSSOBHAIERD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1sc(nc1C)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1c(ccc(c1)c1sc(c(n1)C)C=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.510953
LogD (pH = 7.4)
3.5109692
Log P
3.5109692
Molar Refractivity
73.3013
Polarizability
23.20151
Polar Surface Area
29.96
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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