Molecule

ID:12642

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₄
Molecular Mass
219.19346
Exact Mass
219.05315777
Charge
0
InChI
InChI=1S/C11H9NO4/c1-16-8-4-2-3-6-9(8)12-5-7(10(6)13)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKey
CDGYPATWKVOBIY-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1[nH]cc(c2=O)C(=O)O
Isomeric Smiles
c1cc(c2c(c1)c(=O)c(c[nH]2)C(=O)O)OC
Calculated Properties
JChem
Acid pKa
5.481077
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0807822
LogD (pH = 7.4)
-0.039291196
Log P
1.3795018
Molar Refractivity
57.5562
Polarizability
21.009909
Polar Surface Area
75.63
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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