Molecule

ID:25007

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-7-5-10(12(14)15)9-4-3-8(16-2)6-11(9)13-7/h3-6H,1-2H3,(H,14,15)
InChIKey
LZTXZKFXJBYRGT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(cc2C(=O)O)C
Isomeric Smiles
c12c(c(C(=O)O)cc(n1)C)ccc(c2)OC
Calculated Properties
JChem
Acid pKa
2.611967
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.1617283
LogD (pH = 7.4)
-1.5891314
Log P
1.2637643
Molar Refractivity
58.2902
Polarizability
23.548647
Polar Surface Area
59.42
Rotatable Bonds
2
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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