Molecule

ID:81742

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄S
Molecular Mass
166.20364
Exact Mass
166.03131721
Charge
0
InChI
InChI=1S/C6H6N4S/c7-10-6-5-4(1-2-11-5)8-3-9-6/h1-3H,7H2,(H,8,9,10)
InChIKey
VSJGLBGUBIKIJZ-UHFFFAOYSA-N
Canonic Smiles
NNc1ncnc2c1scc2
Isomeric Smiles
n1c(c2c(nc1)ccs2)NN
Calculated Properties
JChem
Acid pKa
17.219408
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2370843
LogD (pH = 7.4)
1.2960302
Log P
1.2977108
Molar Refractivity
45.7106
Polarizability
17.27721
Polar Surface Area
63.83
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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