Molecule

ID:22847

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₄
Molecular Mass
302.32512
Exact Mass
302.12665707
Charge
0
InChI
InChI=1S/C16H18N2O4/c1-20-12-4-6-13(7-5-12)22-10-16(19)18-14-9-11(17)3-8-15(14)21-2/h3-9H,10,17H2,1-2H3,(H,18,19)
InChIKey
ZKCLBJGPMRRPAZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OCC(=O)Nc1cc(N)ccc1OC
Isomeric Smiles
c1(NC(=O)COc2ccc(cc2)OC)cc(N)ccc1OC
Calculated Properties
JChem
Acid pKa
11.566123
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5363917
LogD (pH = 7.4)
1.5829353
Log P
1.5835912
Molar Refractivity
84.5099
Polarizability
31.667212
Polar Surface Area
82.81
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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