Molecule

ID:113951

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-2-16-10-3-4-11-8(6-10)5-9(7-14)12(15)13-11/h3-7H,2H2,1H3,(H,13,15)
InChIKey
YBQASFHARVIYGE-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)cc(c(=O)[nH]2)C=O
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)C=O
Calculated Properties
JChem
Acid pKa
13.405494
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2249058
LogD (pH = 7.4)
1.2249055
Log P
1.2249058
Molar Refractivity
61.6399
Polarizability
22.43331
Polar Surface Area
55.4
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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