Molecule

ID:14629

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃OS
Molecular Mass
171.22016
Exact Mass
171.04663292
Charge
0
InChI
InChI=1S/C6H9N3OS/c1-4(10)3-5-8-6(7-2)11-9-5/h3H2,1-2H3,(H,7,8,9)
InChIKey
OAGMZNVAKMLSPP-UHFFFAOYSA-N
Canonic Smiles
CNc1snc(n1)CC(=O)C
Isomeric Smiles
c1(nc(sn1)NC)CC(=O)C
Calculated Properties
JChem
Acid pKa
12.248133
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1938425
LogD (pH = 7.4)
1.1938509
Log P
1.1938572
Molar Refractivity
45.2664
Polarizability
15.915938
Polar Surface Area
54.88
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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