Molecule

ID:118784

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-8-3-5-10(6-4-8)12-13-11(16-14-12)7-9(2)15/h3-6H,7H2,1-2H3
InChIKey
YCDTXXZEXVUCDM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cc1onc(n1)c1ccc(cc1)C
Isomeric Smiles
n1c(noc1CC(=O)C)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
11.445068
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.113705
LogD (pH = 7.4)
3.1136663
Log P
3.1137056
Molar Refractivity
71.4623
Polarizability
23.073109
Polar Surface Area
55.99
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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