Molecule

ID:11275

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂S₂
Molecular Mass
196.29252
Exact Mass
196.01289027
Charge
0
InChI
InChI=1S/C8H8N2S2/c1-5-7(10-8(9)12-5)6-3-2-4-11-6/h2-4H,1H3,(H2,9,10)
InChIKey
PZHQCCUEFMBEKK-UHFFFAOYSA-N
Canonic Smiles
Nc1sc(c(n1)c1cccs1)C
Isomeric Smiles
c1(nc(sc1C)N)c1sccc1
Calculated Properties
JChem
Acid pKa
17.558973
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9144719
LogD (pH = 7.4)
2.9430695
Log P
2.943447
Molar Refractivity
52.1505
Polarizability
20.60903
Polar Surface Area
38.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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