Molecule

ID:79490

General Information
Structure
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-8-10(7-11(14)15)13-12(16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChIKey
XEWJNPORMBGGKZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nc(oc1C)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)oc(c1CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.5326767
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.15233
LogD (pH = 7.4)
-0.6194165
Log P
2.1630673
Molar Refractivity
67.9543
Polarizability
22.54677
Polar Surface Area
63.33
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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