Molecule

ID:74239

General Information
Structure
Molecular Formula
C₁₂H₈N₂O₂S
Molecular Mass
244.26912
Exact Mass
244.03064851
Charge
0
InChI
InChI=1S/C12H8N2O2S/c13-8-10-6-7-12(14-9-10)17(15,16)11-4-2-1-3-5-11/h1-7,9H
InChIKey
WLMRLYWAJRGRKR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1)S(=O)(=O)c1ccccc1
Isomeric Smiles
n1c(ccc(c1)C#N)S(=O)(=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1609619
LogD (pH = 7.4)
2.1609619
Log P
2.1609619
Molar Refractivity
63.4684
Polarizability
25.331053
Polar Surface Area
70.82
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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