Molecule

ID:57676

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O₂S₂
Molecular Mass
260.33648
Exact Mass
260.04016764
Charge
0
InChI
InChI=1S/C8H12N4O2S2/c9-7-10-11-8(16-7)15-5-6(13)12-1-3-14-4-2-12/h1-5H2,(H2,9,10)
InChIKey
TUWNOEQXKYKZMJ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCOCC1)CSc1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)SCC(=O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
14.450416
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.4953601
LogD (pH = 7.4)
-0.4953585
Log P
-0.49535844
Molar Refractivity
64.7174
Polarizability
23.84663
Polar Surface Area
81.34
Rotatable Bonds
3
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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