Molecule

ID:71467

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄S₂
Molecular Mass
198.26864
Exact Mass
198.00338821
Charge
0
InChI
InChI=1S/C6H6N4S2/c7-10-5(8-9-6(10)11)4-1-2-12-3-4/h1-3H,7H2,(H,9,11)
InChIKey
XITYWJCEOCCZAD-UHFFFAOYSA-N
Canonic Smiles
Nn1c(S)nnc1c1cscc1
Isomeric Smiles
n1nc(n(c1c1cscc1)N)S
Calculated Properties
JChem
Acid pKa
7.5817294
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5079022
LogD (pH = 7.4)
0.3023724
Log P
0.5113945
Molar Refractivity
64.8143
Polarizability
19.427164
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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