Molecule

ID:41293

General Information
Structure
Molecular Formula
C₁₃H₈F₆N₂OS
Molecular Mass
354.2708392
Exact Mass
354.02615321
Charge
0
InChI
InChI=1S/C13H8F6N2OS/c1-21-11(9(6-22)10(20-21)13(17,18)19)23-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3
InChIKey
MJQILMHDSKZRJN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Sc2cccc(c2)C(F)(F)F)n(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(c(n(n1)C)Sc1cc(ccc1)C(F)(F)F)C=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.533196
LogD (pH = 7.4)
4.533196
Log P
4.533196
Molar Refractivity
85.0582
Polarizability
26.116293
Polar Surface Area
34.89
Rotatable Bonds
5
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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