Molecule

ID:40683

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂S
Molecular Mass
248.30088
Exact Mass
248.06194863
Charge
0
InChI
InChI=1S/C12H12N2O2S/c1-16-9-4-2-8(3-5-9)10-6-7-11(17-10)12(15)14-13/h2-7H,13H2,1H3,(H,14,15)
InChIKey
RQNCKVGCHJREPC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ccc(s1)C(=O)NN
Isomeric Smiles
s1c(C(=O)NN)ccc1c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
13.958151
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9259276
LogD (pH = 7.4)
1.926544
Log P
1.9265519
Molar Refractivity
67.8939
Polarizability
26.71907
Polar Surface Area
64.35
Rotatable Bonds
3
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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