Molecule

ID:35834

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-16-8-5-3-7(4-6-8)10-9(12(15)17-2)11(13)18-14-10/h3-6H,13H2,1-2H3
InChIKey
FXJAOHIVEHBKLI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1noc(c1C(=O)OC)N
Isomeric Smiles
c1(c(noc1N)c1ccc(cc1)OC)C(=O)OC
Calculated Properties
JChem
Acid pKa
13.071685
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1270258
LogD (pH = 7.4)
2.1270366
Log P
2.1270378
Molar Refractivity
64.7064
Polarizability
25.362984
Polar Surface Area
87.58
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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