Molecule

ID:45422

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c13-10-1-3-11(4-2-10)14-12(15)9-5-7-16-8-6-9/h1-4,9H,5-8,13H2,(H,14,15)
InChIKey
ICDBSHAHXMBYJA-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCOCC1)Nc1ccc(cc1)N
Isomeric Smiles
C(=O)(Nc1ccc(N)cc1)C1CCOCC1
Calculated Properties
JChem
Acid pKa
15.674106
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7893754
LogD (pH = 7.4)
0.80286133
Log P
0.80303603
Molar Refractivity
64.3721
Polarizability
23.680162
Polar Surface Area
64.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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