Molecule

ID:31088

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-16-11-5-4-9(12(14)15)8-10(11)13-6-2-3-7-13/h2-8H,1H3,(H,14,15)
InChIKey
DMEAHEOVFMRNLP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1n1cccc1)C(=O)O
Isomeric Smiles
n1(c2cc(C(=O)O)ccc2OC)cccc1
Calculated Properties
JChem
Acid pKa
4.2629585
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5650581
LogD (pH = 7.4)
-1.20319
Log P
1.825
Molar Refractivity
69.5298
Polarizability
23.153568
Polar Surface Area
51.46
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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