Molecule

ID:25869

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₅F₃N₂O₂S
Molecular Mass
428.4269096
Exact Mass
428.08063339
Charge
0
InChI
InChI=1S/C22H15F3N2O2S/c1-29-19-8-7-14(12-28)9-16(19)13-30-21-18(11-26)17(15-5-3-2-4-6-15)10-20(27-21)22(23,24)25/h2-10,12H,13H2,1H3
InChIKey
KPOVJOZPYQLCMA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)CSc1nc(cc(c1C#N)c1ccccc1)C(F)(F)F)OC
Isomeric Smiles
c1(c(nc(C(F)(F)F)cc1c1ccccc1)SCc1c(ccc(c1)C=O)OC)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.9207945
LogD (pH = 7.4)
5.9207945
Log P
5.9207945
Molar Refractivity
111.142
Polarizability
42.072456
Polar Surface Area
62.98
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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