Molecule

ID:42448

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-16-12(15)10-5-4-9(8-11(10)14)13-6-2-3-7-13/h2-8,14H,1H3
InChIKey
FOBLNLGBEWRJLG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1O)n1cccc1
Isomeric Smiles
c1(c(cc(n2cccc2)cc1)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.784273
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0749774
LogD (pH = 7.4)
3.0732157
Log P
3.075
Molar Refractivity
69.8166
Polarizability
23.334133
Polar Surface Area
51.46
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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