Molecule

ID:87910

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrClN₂S
Molecular Mass
239.52066
Exact Mass
237.89670882
Charge
0
InChI
InChI=1S/C5H4BrClN2S/c1-10-4-3(6)2-8-5(7)9-4/h2H,1H3
InChIKey
GSIMJSNRAAYBOG-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(Cl)ncc1Br
Isomeric Smiles
n1c(nc(c(c1)Br)SC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.949713
LogD (pH = 7.4)
2.949713
Log P
2.949713
Molar Refractivity
48.9161
Polarizability
18.457075
Polar Surface Area
25.78
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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