Molecule

ID:53309

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃OS
Molecular Mass
243.28436
Exact Mass
243.04663292
Charge
0
InChI
InChI=1S/C12H9N3OS/c16-11-10-9(14-12(17)15-11)6-8(13-10)7-4-2-1-3-5-7/h1-6,13H,(H2,14,15,16,17)
InChIKey
LZZXYDOPESJDGI-UHFFFAOYSA-N
Canonic Smiles
Sc1nc2cc([nH]c2c(n1)O)c1ccccc1
Isomeric Smiles
c1(nc(c2c(n1)cc([nH]2)c1ccccc1)O)S
Calculated Properties
JChem
Acid pKa
9.781132
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.1644375
LogD (pH = 7.4)
3.162728
Log P
3.1644597
Molar Refractivity
68.7007
Polarizability
28.431236
Polar Surface Area
61.8
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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