Molecule

ID:114766

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂S
Molecular Mass
187.21956
Exact Mass
187.04154754
Charge
0
InChI
InChI=1S/C6H9N3O2S/c1-11-5(10)2-4-3-12-6(7)9-8-4/h2-3H2,1H3,(H2,7,9)
InChIKey
GXAQHSWDFQYXRZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC1=NN=C(SC1)N
Isomeric Smiles
N1=C(SCC(=N1)CC(=O)OC)N
Calculated Properties
JChem
Acid pKa
16.84823
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.0019782986
LogD (pH = 7.4)
0.0038831523
Log P
0.003958408
Molar Refractivity
45.918
Polarizability
17.592583
Polar Surface Area
77.04
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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