Molecule

ID:51907

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-16-12(15)9-4-5-11(10(13)8-9)14-6-2-3-7-14/h2-8H,13H2,1H3
InChIKey
XGNKITGOYJEYDZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)N)n1cccc1
Isomeric Smiles
n1(c2c(cc(C(=O)OC)cc2)N)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.923167
LogD (pH = 7.4)
1.9261616
Log P
1.9262
Molar Refractivity
72.5361
Polarizability
23.866665
Polar Surface Area
57.25
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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