Molecule

ID:54588

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrClN₂O₂S
Molecular Mass
371.63682
Exact Mass
369.91783819
Charge
0
InChI
InChI=1S/C13H8BrClN2O2S/c14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11/h1-8H
InChIKey
XZZFOYZAOFCGGV-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)Cl
Isomeric Smiles
c1(cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)Cl)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2389793
LogD (pH = 7.4)
3.2389793
Log P
3.2389793
Molar Refractivity
80.3892
Polarizability
32.461704
Polar Surface Area
51.96
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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