Molecule

ID:92697

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BrNO₃S
Molecular Mass
356.23486
Exact Mass
354.98777631
Charge
0
InChI
InChI=1S/C14H14BrNO3S/c1-19-13-8-7-12(15)9-14(13)20(17,18)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
InChIKey
AJCKWNSXFRBQSE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1S(=O)(=O)NCc1ccccc1)Br
Isomeric Smiles
S(=O)(=O)(c1c(ccc(c1)Br)OC)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
8.962339
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1383746
LogD (pH = 7.4)
3.1281245
Log P
3.1385071
Molar Refractivity
81.8112
Polarizability
32.363598
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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