Molecule

ID:60775

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₅
Molecular Mass
266.24996
Exact Mass
266.09027156
Charge
0
InChI
InChI=1S/C12H14N2O5/c1-18-9-5-7-8(6-10(9)19-2)13-12(17)14(3-4-15)11(7)16/h5-6,15H,3-4H2,1-2H3,(H,13,17)
InChIKey
PYGQPJKUGQLTIX-UHFFFAOYSA-N
Canonic Smiles
OCCn1c(=O)[nH]c2c(c1=O)cc(c(c2)OC)OC
Isomeric Smiles
n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)CCO
Calculated Properties
JChem
Acid pKa
11.437308
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.61517864
LogD (pH = 7.4)
0.6151412
Log P
0.6151791
Molar Refractivity
67.8915
Polarizability
24.95145
Polar Surface Area
88.1
Rotatable Bonds
4
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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