Molecule

ID:70481

General Information
Structure
Molecular Formula
C₆H₂BrClN₂S
Molecular Mass
249.51548
Exact Mass
247.88105875
Charge
0
InChI
InChI=1S/C6H2BrClN2S/c7-6-10-5-3(8)1-9-2-4(5)11-6/h1-2H
InChIKey
PXIOYTIEFZXIMY-UHFFFAOYSA-N
Canonic Smiles
Brc1sc2c(n1)c(Cl)cnc2
Isomeric Smiles
c1c2c(c(cn1)Cl)nc(s2)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.563892
LogD (pH = 7.4)
2.563911
Log P
2.5639112
Molar Refractivity
47.4014
Polarizability
19.67882
Polar Surface Area
25.78
Rotatable Bonds
0
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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