Molecule

ID:99988

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrF₃NO₂S
Molecular Mass
344.1481696
Exact Mass
342.94894619
Charge
0
InChI
InChI=1S/C10H9BrF3NO2S/c11-7-3-6(10(12,13)14)4-9(5-7)18(16,17)15-8-1-2-8/h3-5,8,15H,1-2H2
InChIKey
KXRRBDGSHXCGIP-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)C(F)(F)F)S(=O)(=O)NC1CC1
Isomeric Smiles
O=S(=O)(c1cc(cc(c1)Br)C(F)(F)F)NC1CC1
Calculated Properties
JChem
Acid pKa
9.318078
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9150598
LogD (pH = 7.4)
2.910503
Log P
2.9151182
Molar Refractivity
63.9203
Polarizability
24.813797
Polar Surface Area
46.17
Rotatable Bonds
3
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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