Molecule

ID:85962

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-2-15-12(14)10-11(16-8-13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKey
LFBYYERWTHYROG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ncoc1c1ccccc1
Isomeric Smiles
n1coc(c1C(=O)OCC)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.228499
LogD (pH = 7.4)
2.228499
Log P
2.028499
Molar Refractivity
58.183
Polarizability
23.537903
Polar Surface Area
52.33
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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