Molecule

ID:96451

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉F₃N₂OS
Molecular Mass
322.3049696
Exact Mass
322.03876858
Charge
0
InChI
InChI=1S/C15H9F3N2OS/c16-15(17,18)14(22-13-8-4-5-9-20(13)21)12(10-19)11-6-2-1-3-7-11/h1-9H
InChIKey
UQQLMIABLLWDKN-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=C(/C(F)(F)F)\Sc1cccc[n+]1[O-])/c1ccccc1
Isomeric Smiles
[n+]1(c(cccc1)S/C(=C(/c1ccccc1)\C#N)/C(F)(F)F)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.913321
LogD (pH = 7.4)
2.9133215
Log P
2.9133215
Molar Refractivity
80.6787
Polarizability
28.850027
Polar Surface Area
49.25
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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