Molecule

ID:75650

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrNO₃S
Molecular Mass
316.171
Exact Mass
314.95647619
Charge
0
InChI
InChI=1S/C11H10BrNO3S/c12-10-5-1-2-6-11(10)17(14,15)13-8-9-4-3-7-16-9/h1-7,13H,8H2
InChIKey
QTHMFPXNYGPWSF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1S(=O)(=O)NCc1ccco1
Isomeric Smiles
o1c(ccc1)CNS(=O)(=O)c1ccccc1Br
Calculated Properties
JChem
Acid pKa
8.579159
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3561046
LogD (pH = 7.4)
2.3318536
Log P
2.356425
Molar Refractivity
67.7389
Polarizability
26.829525
Polar Surface Area
59.31
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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