Molecule

ID:123501

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄S
Molecular Mass
166.20364
Exact Mass
166.03131721
Charge
0
InChI
InChI=1S/C6H6N4S/c7-6-8-5(9-10-6)4-2-1-3-11-4/h1-3H,(H3,7,8,9,10)
InChIKey
XMLRXJVRTGHHIJ-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]nc(n1)c1cccs1
Isomeric Smiles
n1c(n[nH]c1N)c1sccc1
Calculated Properties
JChem
Acid pKa
9.696093
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5345395
LogD (pH = 7.4)
1.5210546
Log P
1.5396448
Molar Refractivity
55.3942
Polarizability
16.36127
Polar Surface Area
67.59
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
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Molecule Details
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References
Bioactivity
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