Molecule

ID:114129

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₄
Molecular Mass
260.24538
Exact Mass
260.07970687
Charge
0
InChI
InChI=1S/C13H12N2O4/c1-8-5-3-4-6-9(8)15-11(16)7-10(19-2)12(14-15)13(17)18/h3-7H,1-2H3,(H,17,18)
InChIKey
SAKYUOGTJRLUDW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(=O)n(nc1C(=O)O)c1ccccc1C
Isomeric Smiles
n1(nc(c(cc1=O)OC)C(=O)O)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
2.694705
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.8071388
LogD (pH = 7.4)
-1.5776756
Log P
1.9237555
Molar Refractivity
68.6664
Polarizability
25.358738
Polar Surface Area
79.2
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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