Molecule

ID:96870

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrF₃NO₃S
Molecular Mass
360.1475696
Exact Mass
358.94386081
Charge
0
InChI
InChI=1S/C10H9BrF3NO3S/c11-8-5-7(18-10(12,13)14)3-4-9(8)19(16,17)15-6-1-2-6/h3-6,15H,1-2H2
InChIKey
DLYQRSNWDOGOQK-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1S(=O)(=O)NC1CC1)OC(F)(F)F
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1Br)OC(F)(F)F)NC1CC1
Calculated Properties
JChem
Acid pKa
9.250234
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.468313
LogD (pH = 7.4)
3.4629917
Log P
3.4683814
Molar Refractivity
61.0169
Polarizability
25.625809
Polar Surface Area
55.4
Rotatable Bonds
4
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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