Molecule

ID:71856

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄S₂
Molecular Mass
238.3325
Exact Mass
238.03468834
Charge
0
InChI
InChI=1S/C9H10N4S2/c10-13-8(11-12-9(13)14)6-15-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,14)
InChIKey
JWOVDLQIUKYJRL-UHFFFAOYSA-N
Canonic Smiles
Nn1c(CSc2ccccc2)nnc1S
Isomeric Smiles
n1(c(nnc1CSc1ccccc1)S)N
Calculated Properties
JChem
Acid pKa
7.5554156
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8170007
LogD (pH = 7.4)
0.60170025
Log P
0.8207051
Molar Refractivity
69.453
Polarizability
24.945652
Polar Surface Area
56.73
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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