Molecule

ID:79273

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃OS
Molecular Mass
243.28436
Exact Mass
243.04663292
Charge
0
InChI
InChI=1S/C12H9N3OS/c1-17-12-9(7-13)11(16)14-10(15-12)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15,16)
InChIKey
OUSBLYHTCSUCNF-UHFFFAOYSA-N
Canonic Smiles
CSc1nc([nH]c(=O)c1C#N)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)[nH]c(=O)c(c1SC)C#N
Calculated Properties
JChem
Acid pKa
7.248772
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.18666
LogD (pH = 7.4)
1.8752955
Log P
2.1934543
Molar Refractivity
77.1303
Polarizability
25.266369
Polar Surface Area
65.25
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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