Molecule

ID:13813

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-16-7-2-3-10-9(6-7)8-4-5-13-12(15)11(8)14-10/h2-3,6,14H,4-5H2,1H3,(H,13,15)
InChIKey
PWARHDUWOJUADN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1CCNC(=O)c1[nH]2
Isomeric Smiles
c12c3c([nH]c1ccc(c2)OC)C(=O)NCC3
Calculated Properties
JChem
Acid pKa
12.455799
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.9485425
LogD (pH = 7.4)
0.9485392
Log P
0.94854254
Molar Refractivity
60.7699
Polarizability
23.83633
Polar Surface Area
54.12
Rotatable Bonds
1
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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