Molecule

ID:14795

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-8(14)10-6-13(7-12(15)16)11-5-3-2-4-9(10)11/h2-6H,7H2,1H3,(H,15,16)
InChIKey
DAZONLHSNIDOME-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cc(c2c1cccc2)C(=O)C
Isomeric Smiles
c12c(n(cc1C(=O)C)CC(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
4.113811
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.06925406
LogD (pH = 7.4)
-1.7588917
Log P
1.3313147
Molar Refractivity
58.5286
Polarizability
23.461445
Polar Surface Area
59.3
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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