Molecule

ID:116264

General Information
Structure
Molecular Formula
C₉H₉N₃OS
Molecular Mass
207.25226
Exact Mass
207.04663292
Charge
0
InChI
InChI=1S/C9H9N3OS/c10-9-12-11-8(13-9)6-14-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
InChIKey
CSJYKQZLRZIJMM-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)CSc1ccccc1
Isomeric Smiles
o1c(nnc1CSc1ccccc1)N
Calculated Properties
JChem
Acid pKa
11.576681
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.924532
LogD (pH = 7.4)
0.92450523
Log P
0.9245324
Molar Refractivity
58.0034
Polarizability
21.067768
Polar Surface Area
64.94
Rotatable Bonds
3
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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