Molecule

ID:42764

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-2-16-12(15)11-9(7-14)8-5-3-4-6-10(8)13-11/h3-7,13H,2H2,1H3
InChIKey
UHTMDXSOGQARCU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1C=O)cccc2
Isomeric Smiles
c1(c(c2c([nH]1)cccc2)C=O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.968928
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0646667
LogD (pH = 7.4)
2.054667
Log P
2.0647962
Molar Refractivity
60.3799
Polarizability
23.703302
Polar Surface Area
59.16
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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