Molecule

ID:30721

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₄OS
Molecular Mass
244.27242
Exact Mass
244.0418819
Charge
0
InChI
InChI=1S/C11H8N4OS/c16-10-9-6-8(7-4-2-1-3-5-7)14-15(9)11(17)13-12-10/h1-6H,(H,12,16)(H,13,17)
InChIKey
WBMGUNBWCGKJGD-UHFFFAOYSA-N
Canonic Smiles
Sc1n[nH]c(=O)c2n1nc(c2)c1ccccc1
Isomeric Smiles
n12c(cc(n1)c1ccccc1)c(=O)[nH]nc2S
Calculated Properties
JChem
Acid pKa
10.877212
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8988997
LogD (pH = 7.4)
1.8987731
Log P
1.8989012
Molar Refractivity
77.0761
Polarizability
25.849146
Polar Surface Area
59.28
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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