Molecule

ID:90553

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrClO₂S
Molecular Mass
269.54334
Exact Mass
267.89604011
Charge
0
InChI
InChI=1S/C7H6BrClO2S/c8-7-3-1-2-6(4-7)5-12(9,10)11/h1-4H,5H2
InChIKey
VCGKEAIINMDLMC-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)CS(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(Cc1cc(ccc1)Br)Cl
Calculated Properties
JChem
Acid pKa
18.680977
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4504378
LogD (pH = 7.4)
2.4504378
Log P
2.4504378
Molar Refractivity
52.4624
Polarizability
21.23944
Polar Surface Area
34.14
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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