Molecule
ID:122166
General Information
Molecular Formula
C₅H₆N₄S₂
Molecular Mass
186.25794
Exact Mass
186.00338821
Charge
0
InChI
InChI=1S/C5H6N4S2/c1-2-3-6-7-4-9(3)8-5(10)11-4/h2H2,1H3,(H,8,10)
InChIKey
QPPYXBQCWBDLLO-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc2n1nc(s2)S
Isomeric Smiles
n12c(sc(n1)S)nnc2CC
Calculated Properties
JChem
Acid pKa
6.68556
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2485491
LogD (pH = 7.4)
0.54309845
Log P
1.2752
Molar Refractivity
68.376
Polarizability
17.013111
Polar Surface Area
43.08
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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