Molecule
ID:123603
General Information
Molecular Formula
C₁₀H₉N₃OS
Molecular Mass
219.26296
Exact Mass
219.04663292
Charge
0
InChI
InChI=1S/C10H9N3OS/c11-8-3-1-2-7(6-8)9(14)13-10-12-4-5-15-10/h1-6H,11H2,(H,12,13,14)
InChIKey
UERJLRHNZVBNAN-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)C(=O)Nc1nccs1
Isomeric Smiles
N(c1nccs1)C(=O)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
9.542199
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5782896
LogD (pH = 7.4)
1.5762727
Log P
1.5792475
Molar Refractivity
60.9736
Polarizability
21.889332
Polar Surface Area
68.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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