Molecule

ID:53331

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₂O₄
Molecular Mass
324.33064
Exact Mass
324.111007
Charge
0
InChI
InChI=1S/C18H16N2O4/c1-2-24-18(23)14-15(21)13-9-6-10-19-16(13)20(17(14)22)11-12-7-4-3-5-8-12/h3-10,21H,2,11H2,1H3
InChIKey
BOPDJAQEUZISPA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2cccnc2n(c1=O)Cc1ccccc1
Isomeric Smiles
c1cnc2c(c1)c(O)c(c(=O)n2Cc1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
4.873222
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4102185
LogD (pH = 7.4)
-0.22423638
Log P
2.132198
Molar Refractivity
88.6486
Polarizability
33.605232
Polar Surface Area
79.73
Rotatable Bonds
5
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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