Molecule

ID:44267

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃F₃N₂O₂S
Molecular Mass
342.3361296
Exact Mass
342.06498333
Charge
0
InChI
InChI=1S/C15H13F3N2O2S/c16-15(17,18)22-12-5-3-11(4-6-12)20-14(21)9-23-13-7-1-10(19)2-8-13/h1-8H,9,19H2,(H,20,21)
InChIKey
ABMSHGUHYVPGLO-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)OC(F)(F)F)CSc1ccc(cc1)N
Isomeric Smiles
c1(ccc(cc1)NC(=O)CSc1ccc(cc1)N)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
13.887073
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7805898
LogD (pH = 7.4)
3.804289
Log P
3.8046
Molar Refractivity
81.0971
Polarizability
30.791948
Polar Surface Area
64.35
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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