Molecule

ID:14697

General Information
Structure
Molecular Formula
C₁₁H₉NO₄
Molecular Mass
219.19346
Exact Mass
219.05315777
Charge
0
InChI
InChI=1S/C11H9NO4/c1-16-6-2-3-7-8(11(14)15)5-10(13)12-9(7)4-6/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKey
FNDGQJCUHITQOE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(cc2C(=O)O)O
Isomeric Smiles
c12c(c(cc(n2)O)C(=O)O)ccc(c1)OC
Calculated Properties
JChem
Acid pKa
3.539956
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.031828795
LogD (pH = 7.4)
-1.441496
Log P
1.9217043
Molar Refractivity
55.9931
Polarizability
22.405989
Polar Surface Area
79.65
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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