Molecule

ID:101604

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄S
Molecular Mass
166.20364
Exact Mass
166.03131721
Charge
0
InChI
InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
InChIKey
UIJIQXGRFSPYQW-UHFFFAOYSA-N
Canonic Smiles
CSc1ncnc2c1nc[nH]2
Isomeric Smiles
c12c([nH]cn1)ncnc2SC
Calculated Properties
JChem
LogD (pH = 7.4)
0.92
LogD (pH = 5.5)
0.86
Log P
0.93
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.92
Polar Surface Area
54.46
Polarizability
15.99
Molar Refractivity
44.66
LOG S
-2.71
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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