Molecule

ID:42350

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈F₃N₃O₂S
Molecular Mass
339.2924296
Exact Mass
339.02893217
Charge
0
InChI
InChI=1S/C14H8F3N3O2S/c15-14(16,17)11-9(12(21)22)6-18-20(11)13-19-10(7-23-13)8-4-2-1-3-5-8/h1-7H,(H,21,22)
InChIKey
FKEJESOARPPCIP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnn(c1C(F)(F)F)c1scc(n1)c1ccccc1
Isomeric Smiles
c1(n(c2nc(cs2)c2ccccc2)ncc1C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.2866404
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6937635
LogD (pH = 7.4)
0.46143204
Log P
3.8906152
Molar Refractivity
76.973
Polarizability
29.016176
Polar Surface Area
68.01
Rotatable Bonds
4
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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