Molecule

ID:90143

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrNO₂S
Molecular Mass
326.20888
Exact Mass
324.97721163
Charge
0
InChI
InChI=1S/C13H12BrNO2S/c14-12-8-4-5-9-13(12)18(16,17)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2
InChIKey
FPQGRYUENBBEOH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1S(=O)(=O)NCc1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccccc1Br)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.779066
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.296158
LogD (pH = 7.4)
3.2945747
Log P
3.2961783
Molar Refractivity
75.348
Polarizability
29.81102
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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