Molecule

ID:37951

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₄
Molecular Mass
224.21328
Exact Mass
224.07970687
Charge
0
InChI
InChI=1S/C10H12N2O4/c1-3-12-6-7(5-11-12)8(13)4-9(14)10(15)16-2/h5-6H,3-4H2,1-2H3
InChIKey
JHTOCGNQCHUZNK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)CC(=O)c1cnn(c1)CC
Isomeric Smiles
c1(cn(nc1)CC)C(=O)CC(=O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.542765
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.8758253
LogD (pH = 7.4)
0.84606874
Log P
0.87623686
Molar Refractivity
66.572
Polarizability
20.969234
Polar Surface Area
78.26
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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