Molecule

ID:33211

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₅OS
Molecular Mass
263.31882
Exact Mass
263.08408106
Charge
0
InChI
InChI=1S/C11H13N5OS/c1-16-10(8-5-3-2-4-6-8)14-15-11(16)18-7-9(17)13-12/h2-6H,7,12H2,1H3,(H,13,17)
InChIKey
PTFBUFRHYZZYCU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1C)c1ccccc1
Isomeric Smiles
n1(c(nnc1SCC(=O)NN)c1ccccc1)C
Calculated Properties
JChem
Acid pKa
12.338531
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.51598537
LogD (pH = 7.4)
0.51843274
Log P
0.5184687
Molar Refractivity
83.998
Polarizability
27.687225
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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