Molecule

ID:113854

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-2-18-9-5-3-8(4-6-9)14-11(16)7-10(15)13-12(14)17/h3-6H,2,7H2,1H3,(H,13,15,17)
InChIKey
BUJSIWKSPJKMFK-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)N1C(=O)CC(=O)NC1=O
Isomeric Smiles
C1(=O)N(C(=O)CC(=O)N1)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
3.572021
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0860655
LogD (pH = 7.4)
-2.3029637
Log P
0.8097281
Molar Refractivity
61.8609
Polarizability
23.880367
Polar Surface Area
75.71
Rotatable Bonds
3
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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