Molecule

ID:115109

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₄OS
Molecular Mass
244.27242
Exact Mass
244.0418819
Charge
0
InChI
InChI=1S/C11H8N4OS/c16-9-6-8(7-4-2-1-3-5-7)15-10(12-9)13-14-11(15)17/h1-6H,(H,14,17)(H,12,13,16)
InChIKey
UDCHCLDEGXFUCM-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(c2ccccc2)n2c([nH]1)nnc2S
Isomeric Smiles
n12c([nH]c(=O)cc1c1ccccc1)nnc2S
Calculated Properties
JChem
Acid pKa
7.506734
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4074866
LogD (pH = 7.4)
1.1728793
Log P
1.4115808
Molar Refractivity
69.9923
Polarizability
24.762306
Polar Surface Area
59.81
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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