Molecule

ID:23480

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₃
Molecular Mass
314.37888
Exact Mass
314.16304257
Charge
0
InChI
InChI=1S/C18H22N2O3/c1-3-22-9-10-23-16-6-4-5-14(11-16)18(21)20-17-12-15(19)8-7-13(17)2/h4-8,11-12H,3,9-10,19H2,1-2H3,(H,20,21)
InChIKey
QAHCZGIMDZOIBP-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1cccc(c1)C(=O)Nc1cc(N)ccc1C
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1C)c1cc(OCCOCC)ccc1
Calculated Properties
JChem
Acid pKa
12.853538
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8810294
LogD (pH = 7.4)
2.901518
Log P
2.9017873
Molar Refractivity
93.5884
Polarizability
34.573288
Polar Surface Area
73.58
Rotatable Bonds
7
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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