Molecule

ID:116140

General Information
Structure
Molecular Formula
C₉H₉N₃OS
Molecular Mass
207.25226
Exact Mass
207.04663292
Charge
0
InChI
InChI=1S/C9H9N3OS/c1-2-14-5-6(1)8-11-9(13-12-8)7-3-10-4-7/h1-2,5,7,10H,3-4H2
InChIKey
KAVMGWKXJGWDBG-UHFFFAOYSA-N
Canonic Smiles
N1CC(C1)c1onc(n1)c1cscc1
Isomeric Smiles
n1c(noc1C1CNC1)c1cscc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6133741
LogD (pH = 7.4)
-0.15573876
Log P
1.5621104
Molar Refractivity
64.5533
Polarizability
20.655975
Polar Surface Area
50.95
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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