Molecule

ID:31400

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-2-18-11-8-5-3-4-6-9(8)12(17)14(13-11)7-10(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKey
WIYXUGVXCWDWHI-UHFFFAOYSA-N
Canonic Smiles
CCOc1nn(CC(=O)O)c(=O)c2c1cccc2
Isomeric Smiles
n1(nc(c2c(c1=O)cccc2)OCC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.2621458
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1124526
LogD (pH = 7.4)
-2.327583
Log P
1.1062642
Molar Refractivity
63.6176
Polarizability
23.647913
Polar Surface Area
79.2
Rotatable Bonds
4
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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