Molecule

ID:30304

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-7-10(12(14)15)6-8-5-9(16-2)3-4-11(8)13-7/h3-6H,1-2H3,(H,14,15)
InChIKey
HQTMGNSGKYFHAM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cc(c(n2)C)C(=O)O
Isomeric Smiles
c1(c(nc2c(c1)cc(cc2)OC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.0611465
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.20338206
LogD (pH = 7.4)
-1.5372304
Log P
0.20456034
Molar Refractivity
58.2902
Polarizability
23.546352
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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