Molecule

ID:50916

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-16-7-3-4-9-8(5-7)11(14)6-10(13-9)12(15)17-2/h3-6H,1-2H3,(H,13,14)
InChIKey
KDMHMHBQWSJHSI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(=O)cc([nH]2)C(=O)OC
Isomeric Smiles
c1([nH]c2c(c(=O)c1)cc(cc2)OC)C(=O)OC
Calculated Properties
JChem
Acid pKa
6.746106
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7763703
LogD (pH = 7.4)
1.1461743
Log P
1.7991126
Molar Refractivity
63.5563
Polarizability
23.078867
Polar Surface Area
64.63
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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