Molecule

ID:9723

General Information
Structure
Molecular Formula
C₁₂H₈F₆N₂O₂S
Molecular Mass
358.2595392
Exact Mass
358.02106783
Charge
0
InChI
InChI=1S/C12H8F6N2O2S/c13-11(14,15)5-21-7-1-2-10(22-6-12(16,17)18)8(3-7)9-4-23-20-19-9/h1-4H,5-6H2
InChIKey
BPUFTQZDWMUMQF-UHFFFAOYSA-N
Canonic Smiles
FC(COc1ccc(c(c1)c1csnn1)OCC(F)(F)F)(F)F
Isomeric Smiles
c1(nnsc1)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.557447
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.1899085
LogD (pH = 7.4)
4.189909
Log P
4.189909
Molar Refractivity
68.9468
Polarizability
26.035727
Polar Surface Area
44.24
Rotatable Bonds
7
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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