Molecule

ID:93776

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀BrF₃N₂OS
Molecular Mass
403.2169096
Exact Mass
401.96493061
Charge
0
InChI
InChI=1S/C15H10BrF3N2OS/c16-10-6-7-12(11(8-10)15(17,18)19)20-14(23)21-13(22)9-4-2-1-3-5-9/h1-8H,(H2,20,21,22,23)
InChIKey
GNFOLKYHKRLYED-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccc(cc1C(F)(F)F)Br)NC(=O)c1ccccc1
Isomeric Smiles
N(C(=S)Nc1c(cc(cc1)Br)C(F)(F)F)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.2109394
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
4.826152
LogD (pH = 7.4)
4.0041976
Log P
5.2566643
Molar Refractivity
91.4215
Polarizability
33.143314
Polar Surface Area
41.13
Rotatable Bonds
3
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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