Molecule

ID:75554

General Information
Structure
Molecular Formula
C₁₄H₁₄BrNO₂S
Molecular Mass
340.23546
Exact Mass
338.99286169
Charge
0
InChI
InChI=1S/C14H14BrNO2S/c1-10-6-5-8-13(11(10)2)16-19(17,18)14-9-4-3-7-12(14)15/h3-9,16H,1-2H3
InChIKey
LUAGXHKMNXFILL-UHFFFAOYSA-N
Canonic Smiles
Cc1c(C)cccc1NS(=O)(=O)c1ccccc1Br
Isomeric Smiles
S(=O)(=O)(c1ccccc1Br)Nc1c(c(ccc1)C)C
Calculated Properties
JChem
Acid pKa
7.323739
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2507806
LogD (pH = 7.4)
3.9710262
Log P
4.2565064
Molar Refractivity
80.5954
Polarizability
31.4869
Polar Surface Area
46.17
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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