Molecule

ID:48237

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₃
Molecular Mass
238.28292
Exact Mass
238.13174245
Charge
0
InChI
InChI=1S/C12H18N2O3/c1-3-17-12(16)9-4-5-11(10(13)8-9)14(2)6-7-15/h4-5,8,15H,3,6-7,13H2,1-2H3
InChIKey
ZJPIEERWZIIXJK-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccc(cc1N)C(=O)OCC)C
Isomeric Smiles
c1(c(ccc(C(=O)OCC)c1)N(CCO)C)N
Calculated Properties
JChem
Acid pKa
15.579746
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9220006
LogD (pH = 7.4)
0.9225398
Log P
0.9225466
Molar Refractivity
68.2532
Polarizability
25.029829
Polar Surface Area
75.79
Rotatable Bonds
6
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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