Molecule

ID:31315

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₄S
Molecular Mass
194.2568
Exact Mass
194.06261734
Charge
0
InChI
InChI=1S/C8H10N4S/c1-5-6(3-10-12(5)2)7-4-13-8(9)11-7/h3-4H,1-2H3,(H2,9,11)
InChIKey
JVSXGQJCOWEOBS-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1cnn(c1C)C
Isomeric Smiles
c1(c2nc(sc2)N)c(n(nc1)C)C
Calculated Properties
JChem
Acid pKa
16.622816
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.135985
LogD (pH = 7.4)
1.147708
Log P
1.1478597
Molar Refractivity
64.2574
Polarizability
20.522018
Polar Surface Area
56.73
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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