Molecule

ID:65660

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrClN₂O₂S
Molecular Mass
371.63682
Exact Mass
369.91783819
Charge
0
InChI
InChI=1S/C13H8BrClN2O2S/c14-11-8-9-6-7-17(12(9)13(15)16-11)20(18,19)10-4-2-1-3-5-10/h1-8H
InChIKey
WDUFAOLROHWSPB-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2ccn(c2c(n1)Cl)S(=O)(=O)c1ccccc1
Isomeric Smiles
c1(nc(c2c(c1)ccn2S(=O)(=O)c1ccccc1)Cl)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.5822058
LogD (pH = 7.4)
3.582206
Log P
3.582206
Molar Refractivity
82.339
Polarizability
33.176407
Polar Surface Area
51.96
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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