Molecule

ID:113759

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂S₂
Molecular Mass
244.33532
Exact Mass
244.01289027
Charge
0
InChI
InChI=1S/C12H8N2S2/c15-11-9-6-10(8-4-2-1-3-5-8)16-12(9)14-7-13-11/h1-7H,(H,13,14,15)
InChIKey
ODRXIJABAVSNSW-UHFFFAOYSA-N
Canonic Smiles
Sc1ncnc2c1cc(s2)c1ccccc1
Isomeric Smiles
c12c(sc(c1)c1ccccc1)ncnc2S
Calculated Properties
JChem
Acid pKa
7.858073
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.622989
LogD (pH = 7.4)
3.5006707
Log P
3.6248186
Molar Refractivity
69.2586
Polarizability
28.106644
Polar Surface Area
25.78
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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