Molecule

ID:13876

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₂O₄
Molecular Mass
324.33064
Exact Mass
324.111007
Charge
0
InChI
InChI=1S/C18H16N2O4/c1-20-14-9-4-3-8-13(14)16(21)15(18(20)23)17(22)19-11-6-5-7-12(10-11)24-2/h3-10,21H,1-2H3,(H,19,22)
InChIKey
BDNKSSZGPHPQCQ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)NC(=O)c1c(O)c2ccccc2n(c1=O)C
Isomeric Smiles
c12c(n(c(=O)c(c1O)C(=O)Nc1cc(ccc1)OC)C)cccc2
Calculated Properties
JChem
Acid pKa
5.8753357
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4190986
LogD (pH = 7.4)
0.05509465
Log P
1.5715352
Molar Refractivity
91.1022
Polarizability
33.763992
Polar Surface Area
78.87
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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