Molecule

ID:116736

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀BrF₃N₂OS
Molecular Mass
415.2276096
Exact Mass
413.96493061
Charge
0
InChI
InChI=1S/C16H10BrF3N2OS/c17-11-3-1-10(2-4-11)14-9-21-15(24)22(14)12-5-7-13(8-6-12)23-16(18,19)20/h1-9H,(H,21,24)
InChIKey
HXBDCVQRERZWAX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1cnc(n1c1ccc(cc1)OC(F)(F)F)S
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)Br)c1ccc(OC(F)(F)F)cc1
Calculated Properties
JChem
Acid pKa
7.1989083
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.1073318
LogD (pH = 7.4)
5.783729
Log P
6.1796
Molar Refractivity
97.1963
Polarizability
35.917328
Polar Surface Area
27.05
Rotatable Bonds
4
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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