Molecule

ID:117249

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃OS
Molecular Mass
171.22016
Exact Mass
171.04663292
Charge
0
InChI
InChI=1S/C6H9N3OS/c1-8-5(10)2-4-3-11-6(7)9-4/h3H,2H2,1H3,(H2,7,9)(H,8,10)
InChIKey
IAAODOJFVLUMHE-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)Cc1csc(n1)N
Isomeric Smiles
n1c(scc1CC(=O)NC)N
Calculated Properties
JChem
Acid pKa
15.065403
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.11420592
LogD (pH = 7.4)
-0.072860375
Log P
-0.072305284
Molar Refractivity
43.0946
Polarizability
16.054438
Polar Surface Area
68.01
Rotatable Bonds
2
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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