Molecule

ID:14231

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-8(12(14)15)16-10-6-2-4-9-5-3-7-13-11(9)10/h2-8H,1H3,(H,14,15)
InChIKey
KJQWSJOVJCOZBD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cccc2c1nccc2)C
Isomeric Smiles
c12c(OC(C(=O)O)C)cccc1cccn2
Calculated Properties
JChem
Acid pKa
3.8893967
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.26560837
LogD (pH = 7.4)
-1.2651453
Log P
1.6830386
Molar Refractivity
57.021
Polarizability
23.6533
Polar Surface Area
59.42
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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