Molecule

ID:57720

General Information
Structure
Molecular Formula
C₉H₈N₂OS
Molecular Mass
192.23762
Exact Mass
192.03573389
Charge
0
InChI
InChI=1S/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
InChIKey
RCICTPARDQGART-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1nnc(o1)S
Isomeric Smiles
o1c(nnc1S)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
7.2767973
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2634056
LogD (pH = 7.4)
1.9244426
Log P
2.2703345
Molar Refractivity
64.6095
Polarizability
20.558039
Polar Surface Area
38.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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