Molecule
ID:105691
General Information
Molecular Formula
C₆H₆N₄S
Molecular Mass
166.20364
Exact Mass
166.03131721
Charge
0
InChI
InChI=1S/C6H6N4S/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)
InChIKey
FBGNWVFKAYFTRV-UHFFFAOYSA-N
Canonic Smiles
Cn1cnc2c1c(S)ncn2
Isomeric Smiles
Cn1cnc2c1c(S)ncn2
Calculated Properties
JChem
Acid pKa
7.638185
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5691373
LogD (pH = 7.4)
0.38357526
Log P
0.572339
Molar Refractivity
46.4256
Polarizability
17.037922
Polar Surface Area
43.6
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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