Molecule

ID:114139

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-7-3-4-8(2)9(5-7)11-6-10(12(14)15)13-16-11/h3-6H,1-2H3,(H,14,15)
InChIKey
ITPIYDSXRNGMAX-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)c1onc(c1)C(=O)O)C
Isomeric Smiles
c1(noc(c1)c1c(ccc(c1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9058454
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3752316
LogD (pH = 7.4)
-0.23526806
Log P
2.9752936
Molar Refractivity
59.4803
Polarizability
23.13165
Polar Surface Area
63.33
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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