Molecule

ID:23604

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂O₅
Molecular Mass
342.34592
Exact Mass
342.12157169
Charge
0
InChI
InChI=1S/C18H18N2O5/c1-25-11-10-19-16(21)12-6-8-13(9-7-12)20-17(22)14-4-2-3-5-15(14)18(23)24/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKey
XXEJUQWLNZAXJA-UHFFFAOYSA-N
Canonic Smiles
COCCNC(=O)c1ccc(cc1)NC(=O)c1ccccc1C(=O)O
Isomeric Smiles
C(=O)(c1c(C(=O)O)cccc1)Nc1ccc(C(=O)NCCOC)cc1
Calculated Properties
JChem
Acid pKa
2.9103668
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.79353803
LogD (pH = 7.4)
-1.7343081
Log P
1.7500544
Molar Refractivity
93.8663
Polarizability
34.36318
Polar Surface Area
104.73
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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