Molecule

ID:33247

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrN₅OS
Molecular Mass
342.21488
Exact Mass
340.99459303
Charge
0
InChI
InChI=1S/C11H12BrN5OS/c1-17-10(7-2-4-8(12)5-3-7)15-16-11(17)19-6-9(18)14-13/h2-5H,6,13H2,1H3,(H,14,18)
InChIKey
AUAKFAXSFVZVNJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1C)c1ccc(cc1)Br
Isomeric Smiles
n1(c(nnc1SCC(=O)NN)c1ccc(cc1)Br)C
Calculated Properties
JChem
Acid pKa
12.115516
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2847384
LogD (pH = 7.4)
1.2871823
Log P
1.2872213
Molar Refractivity
91.6208
Polarizability
30.518139
Polar Surface Area
85.83
Rotatable Bonds
4
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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