Molecule
ID:36700
General Information
Molecular Formula
C₃H₄N₄S
Molecular Mass
128.15566
Exact Mass
128.01566715
Charge
0
InChI
InChI=1S/C3H4N4S/c4-2-5-1-6-3(8)7-2/h1H,(H3,4,5,6,7,8)
InChIKey
VBWWCYYBZFKCEX-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc(n1)S
Isomeric Smiles
n1cnc(nc1N)S
Calculated Properties
JChem
Acid pKa
8.594885
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.47718048
LogD (pH = 7.4)
0.45174465
Log P
0.4775853
Molar Refractivity
35.1238
Polarizability
11.920288
Polar Surface Area
64.69
Rotatable Bonds
0
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
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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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