Molecule

ID:38095

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉BrN₂O₂S₂
Molecular Mass
369.25676
Exact Mass
367.92888154
Charge
0
InChI
InChI=1S/C13H9BrN2O2S2/c14-11-6-7-12(19-11)20(17,18)16-10-5-1-3-9-4-2-8-15-13(9)10/h1-8,16H
InChIKey
BWZPDZRPJIBWAU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)S(=O)(=O)Nc1cccc2c1nccc2
Isomeric Smiles
c12c(c(ccc1)NS(=O)(=O)c1ccc(s1)Br)nccc2
Calculated Properties
JChem
Acid pKa
5.7583036
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.321453
LogD (pH = 7.4)
2.624443
Log P
3.4997523
Molar Refractivity
79.8599
Polarizability
33.321926
Polar Surface Area
59.06
Rotatable Bonds
2
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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