Molecule

ID:55952

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c13-10-1-3-11(4-2-10)17-9-12(15)14-5-7-16-8-6-14/h1-4H,5-9,13H2
InChIKey
WGXAEWROXXXTPJ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCOCC1)COc1ccc(cc1)N
Isomeric Smiles
N1(C(=O)COc2ccc(N)cc2)CCOCC1
Calculated Properties
JChem
Acid pKa
16.544203
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.2141137
LogD (pH = 7.4)
-0.11488484
Log P
-0.11345903
Molar Refractivity
63.9963
Polarizability
24.39047
Polar Surface Area
64.79
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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