Molecule

ID:117092

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃S
Molecular Mass
179.24216
Exact Mass
179.0517183
Charge
0
InChI
InChI=1S/C8H9N3S/c9-4-8-10-5-6(11-8)7-2-1-3-12-7/h1-3,5H,4,9H2,(H,10,11)
InChIKey
FUFIITZPPZBALI-UHFFFAOYSA-N
Canonic Smiles
NCc1[nH]cc(n1)c1cccs1
Isomeric Smiles
c1(nc([nH]c1)CN)c1sccc1
Calculated Properties
JChem
Acid pKa
12.037399
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.6142901
LogD (pH = 7.4)
0.072631404
Log P
0.8639344
Molar Refractivity
48.4673
Polarizability
20.12679
Polar Surface Area
54.7
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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