Molecule

ID:116201

General Information
Structure
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c14-9-11-10-8(13-9)6-12-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,14)
InChIKey
DFWHZFJXCNJMNX-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)COc1ccccc1
Isomeric Smiles
o1c(nnc1COc1ccccc1)S
Calculated Properties
JChem
Acid pKa
6.6670775
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3446199
LogD (pH = 7.4)
0.6456134
Log P
1.3721111
Molar Refractivity
54.8695
Polarizability
20.657953
Polar Surface Area
48.15
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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