Molecule

ID:60779

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₄
Molecular Mass
236.22398
Exact Mass
236.07970687
Charge
0
InChI
InChI=1S/C11H12N2O4/c1-13-10(14)6-4-8(16-2)9(17-3)5-7(6)12-11(13)15/h4-5H,1-3H3,(H,12,15)
InChIKey
BGXDZFXRQHXBSS-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)[nH]c(=O)n(c2=O)C
Isomeric Smiles
n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)C
Calculated Properties
JChem
Acid pKa
11.463129
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3052807
LogD (pH = 7.4)
1.3052454
Log P
1.3052812
Molar Refractivity
61.5992
Polarizability
22.448008
Polar Surface Area
67.87
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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