Molecule

ID:113154

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂OS
Molecular Mass
192.23762
Exact Mass
192.03573389
Charge
0
InChI
InChI=1S/C9H8N2OS/c13-9-11-10-8(12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)
InChIKey
ARGIBMBTIISQNH-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)Cc1ccccc1
Isomeric Smiles
o1c(nnc1Cc1ccccc1)S
Calculated Properties
JChem
Acid pKa
6.9295106
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6742916
LogD (pH = 7.4)
1.1380585
Log P
1.6895473
Molar Refractivity
53.6293
Polarizability
19.876842
Polar Surface Area
38.92
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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