Molecule

ID:64545

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄S
Molecular Mass
166.20364
Exact Mass
166.03131721
Charge
0
InChI
InChI=1S/C6H6N4S/c7-4-3-1-2-8-5(3)10-6(11)9-4/h1-2H,(H4,7,8,9,10,11)
InChIKey
YZMVHADJFGBNBZ-UHFFFAOYSA-N
Canonic Smiles
Sc1nc(N)c2c(n1)[nH]cc2
Isomeric Smiles
n1c2c(c(nc1S)N)cc[nH]2
Calculated Properties
JChem
Acid pKa
9.644653
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.0533605
LogD (pH = 7.4)
1.0511103
Log P
1.0534843
Molar Refractivity
46.7311
Polarizability
17.293324
Polar Surface Area
67.59
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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