Molecule

ID:42349

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂F₃N₃O₂S
Molecular Mass
367.3455896
Exact Mass
367.0602323
Charge
0
InChI
InChI=1S/C16H12F3N3O2S/c1-2-24-14(23)11-8-20-22(13(11)16(17,18)19)15-21-12(9-25-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKey
XBROEAFTUKWFEL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn(c1C(F)(F)F)c1scc(n1)c1ccccc1
Isomeric Smiles
c1(n(c2nc(cs2)c2ccccc2)ncc1C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.593312
LogD (pH = 7.4)
4.593317
Log P
4.5933175
Molar Refractivity
86.4907
Polarizability
32.872646
Polar Surface Area
57.01
Rotatable Bonds
6
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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