Molecule

ID:115758

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃OS
Molecular Mass
207.25226
Exact Mass
207.04663292
Charge
0
InChI
InChI=1S/C9H9N3OS/c1-2-7(14-3-1)8-11-9(13-12-8)6-4-10-5-6/h1-3,6,10H,4-5H2
InChIKey
JAVARPCZBVEYBY-UHFFFAOYSA-N
Canonic Smiles
N1CC(C1)c1onc(n1)c1cccs1
Isomeric Smiles
n1c(noc1C1CNC1)c1sccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7101605
LogD (pH = 7.4)
-0.2507245
Log P
1.4642404
Molar Refractivity
64.3374
Polarizability
20.662954
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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