Molecule

ID:88482

General Information
Structure
MolImage
Molecular Formula
C₆H₉BrClNS
Molecular Mass
242.56436
Exact Mass
240.93275997
Charge
0
InChI
InChI=1S/C6H8BrNS.ClH/c7-5-3-6(1-2-8)9-4-5;/h3-4H,1-2,8H2;1H
InChIKey
QAOJGFACAPVIKY-UHFFFAOYSA-N
Canonic Smiles
NCCc1cc(cs1)Br.Cl
Isomeric Smiles
s1cc(cc1CCN)Br.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.9255798
LogD (pH = 7.4)
-0.046812803
Log P
2.0693095
Molar Refractivity
43.9095
Polarizability
16.976545
Polar Surface Area
26.02
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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