Molecule

ID:114268

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄S
Molecular Mass
216.26232
Exact Mass
216.04696728
Charge
0
InChI
InChI=1S/C10H8N4S/c11-9-8(7-3-1-6-15-7)13-10-12-4-2-5-14(9)10/h1-6H,11H2
InChIKey
ILBJBKAVDGYVEI-UHFFFAOYSA-N
Canonic Smiles
Nc1c(nc2n1cccn2)c1cccs1
Isomeric Smiles
c1(c(n2c(n1)nccc2)N)c1sccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8697059
LogD (pH = 7.4)
0.8777797
Log P
0.8778837
Molar Refractivity
60.3974
Polarizability
23.15021
Polar Surface Area
56.21
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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