Molecule

ID:40306

General Information
Structure
Molecular Formula
C₁₃H₁₀N₂OS
Molecular Mass
242.2963
Exact Mass
242.05138395
Charge
0
InChI
InChI=1S/C13H10N2OS/c1-9-2-4-10(5-3-9)12-11(8-16)15-6-7-17-13(15)14-12/h2-8H,1H3
InChIKey
NUEBUPJVOGWDTQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(nc2n1ccs2)c1ccc(cc1)C
Isomeric Smiles
c12nc(c(n1ccs2)C=O)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8343344
LogD (pH = 7.4)
2.834498
Log P
2.8345
Molar Refractivity
79.7793
Polarizability
26.58907
Polar Surface Area
34.37
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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