Molecule

ID:44047

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₄
Molecular Mass
220.18152
Exact Mass
220.04840675
Charge
0
InChI
InChI=1S/C10H8N2O4/c1-16-10(15)5-2-3-6-7(4-5)12-9(14)8(13)11-6/h2-4H,1H3,(H,11,13)(H,12,14)
InChIKey
NWNGKOXONKYINR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
Isomeric Smiles
[nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)OC)cc2
Calculated Properties
JChem
Acid pKa
9.977606
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6350696
LogD (pH = 7.4)
0.6339935
Log P
0.6350834
Molar Refractivity
56.9605
Polarizability
20.218002
Polar Surface Area
84.5
Rotatable Bonds
2
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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