Molecule

ID:115834

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃OS
Molecular Mass
246.08446
Exact Mass
244.92584476
Charge
0
InChI
InChI=1S/C6H4BrN3OS/c7-4-2-1-3(12-4)5-9-10-6(8)11-5/h1-2H,(H2,8,10)
InChIKey
BZJZZNUHCSAJMC-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1ccc(s1)Br
Isomeric Smiles
c1(oc(nn1)N)c1sc(cc1)Br
Calculated Properties
JChem
Acid pKa
12.384471
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5466764
LogD (pH = 7.4)
1.5466722
Log P
1.5466765
Molar Refractivity
59.9315
Polarizability
18.64866
Polar Surface Area
64.94
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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