Molecule

ID:37589

General Information
Structure
Molecular Formula
C₅H₉N₃OS₂
Molecular Mass
191.27446
Exact Mass
191.01870392
Charge
0
InChI
InChI=1S/C5H9N3OS2/c1-9-2-3-10-5-8-7-4(6)11-5/h2-3H2,1H3,(H2,6,7)
InChIKey
WVADGUGNMCXLLM-UHFFFAOYSA-N
Canonic Smiles
COCCSc1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)SCCOC
Calculated Properties
JChem
Acid pKa
14.4846735
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.60942036
LogD (pH = 7.4)
0.6094221
Log P
0.60942215
Molar Refractivity
49.0418
Polarizability
17.773792
Polar Surface Area
61.03
Rotatable Bonds
4
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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