Molecule

ID:64249

General Information
Structure
Molecular Formula
C₆H₆BrNO₂S
Molecular Mass
236.08634
Exact Mass
234.93026144
Charge
0
InChI
InChI=1S/C6H6BrNO2S/c1-11(9,10)6-3-2-5(7)4-8-6/h2-4H,1H3
InChIKey
QUSHOBXANACYJY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1ncc(cc1)Br)C
Calculated Properties
JChem
Acid pKa
19.40013
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9590921
LogD (pH = 7.4)
0.9590921
Log P
0.9590921
Molar Refractivity
45.841
Polarizability
18.428703
Polar Surface Area
47.03
Rotatable Bonds
1
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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