Molecule

ID:18112

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂S₂
Molecular Mass
196.29252
Exact Mass
196.01289027
Charge
0
InChI
InChI=1S/C8H8N2S2/c1-5-2-3-7(12-5)6-4-11-8(9)10-6/h2-4H,1H3,(H2,9,10)
InChIKey
UXNSNCTVNSWUGZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(s1)c1csc(n1)N
Isomeric Smiles
Nc1scc(n1)c1ccc(s1)C
Calculated Properties
JChem
Acid pKa
16.579708
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9353497
LogD (pH = 7.4)
2.9433444
Log P
2.943447
Molar Refractivity
52.1505
Polarizability
20.607967
Polar Surface Area
38.91
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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