Molecule

ID:18329

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-2-16-11-5-3-9(4-6-11)12-10(8-15)7-13-14-12/h3-8H,2H2,1H3,(H,13,14)
InChIKey
WPJPLQDIKYABKY-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1n[nH]cc1C=O
Isomeric Smiles
c1(c(n[nH]c1)c1ccc(cc1)OCC)C=O
Calculated Properties
JChem
Acid pKa
12.789796
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2220986
LogD (pH = 7.4)
2.2221422
Log P
2.2221446
Molar Refractivity
62.3054
Polarizability
24.345379
Polar Surface Area
54.98
Rotatable Bonds
4
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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