Molecule

ID:74523

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrCl₂NO₂S
Molecular Mass
304.97646
Exact Mass
302.85231673
Charge
0
InChI
InChI=1S/C6H4BrCl2NO2S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H,(H2,10,11,12)
InChIKey
YJAKQSMNBPYVAT-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Br)cc(c1S(=O)(=O)N)Cl
Isomeric Smiles
Brc1cc(c(c(c1)Cl)S(=O)(=O)N)Cl
Calculated Properties
JChem
Acid pKa
7.534095
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5525796
LogD (pH = 7.4)
2.3519082
Log P
2.5561185
Molar Refractivity
55.4483
Polarizability
22.633013
Polar Surface Area
60.16
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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