Molecule

ID:43408

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃OS
Molecular Mass
219.26296
Exact Mass
219.04663292
Charge
0
InChI
InChI=1S/C10H9N3OS/c1-7(14)9-6-12-10(15-9)13-8-3-2-4-11-5-8/h2-6H,1H3,(H,12,13)
InChIKey
HYNNFQPKDRDYKE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cnc(s1)Nc1cccnc1
Isomeric Smiles
c1(sc(cn1)C(=O)C)Nc1cnccc1
Calculated Properties
JChem
Acid pKa
10.933403
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0423604
LogD (pH = 7.4)
1.2253983
Log P
1.2286289
Molar Refractivity
57.2559
Polarizability
21.718033
Polar Surface Area
54.88
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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