Molecule

ID:66935

General Information
Structure
Molecular Formula
C₅H₃BrN₄S
Molecular Mass
231.07312
Exact Mass
229.92617912
Charge
0
InChI
InChI=1S/C5H3BrN4S/c6-2-1-8-3-4(9-2)11-5(7)10-3/h1H,(H2,7,8,10)
InChIKey
XYAFECHDSIQGHU-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(n1)sc(n2)N
Isomeric Smiles
c12c(nc(cn1)Br)sc(n2)N
Calculated Properties
JChem
Acid pKa
15.758831
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2001919
LogD (pH = 7.4)
1.2001922
Log P
1.2001922
Molar Refractivity
46.979
Polarizability
16.84905
Polar Surface Area
64.69
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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