Molecule

ID:11165

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₂S
Molecular Mass
235.26236
Exact Mass
235.04154754
Charge
0
InChI
InChI=1S/C10H9N3O2S/c14-8(15)6-16-10-11-9(12-13-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,11,12,13)
InChIKey
NBGARSVWAUUWLK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc([nH]1)c1ccccc1
Isomeric Smiles
[nH]1c(nnc1SCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.8040292
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.30499154
LogD (pH = 7.4)
-1.899402
Log P
1.3982109
Molar Refractivity
72.795
Polarizability
23.814386
Polar Surface Area
78.87
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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