Molecule

ID:115269

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-8-2-4-9(5-3-8)11-6-10(13-16-11)7-12(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKey
DDJMMKMFDDDZFJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1noc(c1)c1ccc(cc1)C
Isomeric Smiles
c1(cc(no1)CC(=O)O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
4.356074
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.269762
LogD (pH = 7.4)
-0.47944918
Log P
2.4420378
Molar Refractivity
58.4905
Polarizability
23.2169
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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