Molecule

ID:61279

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-16-9-5-8(6-10(7-9)17-2)13-11(14)3-4-12(13)15/h3-7H,1-2H3
InChIKey
LKRMOUHRAYRRAA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)OC)N1C(=O)C=CC1=O
Isomeric Smiles
N1(c2cc(cc(c2)OC)OC)C(=O)C=CC1=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.9303883
LogD (pH = 7.4)
0.93038905
Log P
0.93038905
Molar Refractivity
60.9521
Polarizability
23.067705
Polar Surface Area
55.84
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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