Molecule

ID:55960

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c13-10-2-1-3-11(8-10)17-9-12(15)14-4-6-16-7-5-14/h1-3,8H,4-7,9,13H2
InChIKey
SQKMJEPQICGMPL-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)OCC(=O)N1CCOCC1
Isomeric Smiles
N1(C(=O)COc2cc(N)ccc2)CCOCC1
Calculated Properties
JChem
Acid pKa
16.544159
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.12372039
LogD (pH = 7.4)
-0.11358975
Log P
-0.11345903
Molar Refractivity
63.9963
Polarizability
24.391611
Polar Surface Area
64.79
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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