Molecule

ID:114457

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₅
Molecular Mass
262.2182
Exact Mass
262.05897143
Charge
0
InChI
InChI=1S/C12H10N2O5/c1-19-9-5-3-2-4-8(9)14-10(15)7(11(16)17)6-13-12(14)18/h2-6H,1H3,(H,13,18)(H,16,17)
InChIKey
AWOKIYFKIQHGRG-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1n1c(=O)[nH]cc(c1=O)C(=O)O
Isomeric Smiles
n1(c(=O)c(c[nH]c1=O)C(=O)O)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
2.8173974
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.170382
LogD (pH = 7.4)
-3.037523
Log P
0.45591533
Molar Refractivity
63.1811
Polarizability
24.141947
Polar Surface Area
95.94
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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