Molecule

ID:36143

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅F₃N₂OS
Molecular Mass
340.3633096
Exact Mass
340.08571877
Charge
0
InChI
InChI=1S/C16H15F3N2OS/c1-10(23-14-7-5-12(20)6-8-14)15(22)21-13-4-2-3-11(9-13)16(17,18)19/h2-10H,20H2,1H3,(H,21,22)
InChIKey
UWAAAUZTMKPFFH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)SC(C(=O)Nc1cccc(c1)C(F)(F)F)C
Isomeric Smiles
C(c1cc(NC(=O)C(Sc2ccc(N)cc2)C)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
13.317196
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.796169
LogD (pH = 7.4)
3.8197908
Log P
3.820101
Molar Refractivity
88.4944
Polarizability
31.856491
Polar Surface Area
55.12
Rotatable Bonds
5
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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