Molecule

ID:74568

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrN₂O₃S
Molecular Mass
355.20704
Exact Mass
353.96737522
Charge
0
InChI
InChI=1S/C13H11BrN2O3S/c14-9-5-7-10(8-6-9)20(18,19)16-12-4-2-1-3-11(12)13(15)17/h1-8,16H,(H2,15,17)
InChIKey
ZUCKAUQEOKRCBL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)N
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Br)Nc1ccccc1C(=O)N
Calculated Properties
JChem
Acid pKa
7.1431336
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.071662
LogD (pH = 7.4)
1.7134773
Log P
2.080304
Molar Refractivity
79.5914
Polarizability
30.916592
Polar Surface Area
89.26
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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