Molecule

ID:115263

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-15-9-5-3-4-8(6-9)11-7-10(13-17-11)12(14)16-2/h3-7H,1-2H3
InChIKey
BUYQDAXEBRVQAB-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1onc(c1)C(=O)OC
Isomeric Smiles
c1(noc(c1)c1cc(OC)ccc1)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9366738
LogD (pH = 7.4)
1.9366738
Log P
1.9366738
Molar Refractivity
60.6302
Polarizability
24.226511
Polar Surface Area
61.56
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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