Molecule

ID:71843

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₅S
Molecular Mass
243.28766
Exact Mass
243.05786631
Charge
0
InChI
InChI=1S/C11H9N5S/c12-16-10(14-15-11(16)17)9-6-5-7-3-1-2-4-8(7)13-9/h1-6H,12H2,(H,15,17)
InChIKey
XPUBIZGPHKHYIM-UHFFFAOYSA-N
Canonic Smiles
Nn1c(S)nnc1c1ccc2c(n1)cccc2
Isomeric Smiles
n1(c(nnc1c1nc2c(cc1)cccc2)S)N
Calculated Properties
JChem
Acid pKa
7.897836
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2727557
LogD (pH = 7.4)
1.1597472
Log P
1.2744576
Molar Refractivity
81.2578
Polarizability
27.372337
Polar Surface Area
69.62
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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