Molecule

ID:42222

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₂
Molecular Mass
220.26764
Exact Mass
220.12117776
Charge
0
InChI
InChI=1S/C12H16N2O2/c1-9(15)10-2-3-12(11(13)8-10)14-4-6-16-7-5-14/h2-3,8H,4-7,13H2,1H3
InChIKey
USTRDUGLBOJUOB-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1N1CCOCC1)C(=O)C
Isomeric Smiles
c1(N2CCOCC2)c(cc(C(=O)C)cc1)N
Calculated Properties
JChem
Acid pKa
16.59074
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5901389
LogD (pH = 7.4)
0.5914935
Log P
0.5915108
Molar Refractivity
64.6643
Polarizability
23.674746
Polar Surface Area
55.56
Rotatable Bonds
2
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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