Molecule

ID:114156

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₄
Molecular Mass
260.24538
Exact Mass
260.07970687
Charge
0
InChI
InChI=1S/C13H12N2O4/c1-19-10-4-2-9(3-5-10)11-6-12(16)15(8-14-11)7-13(17)18/h2-6,8H,7H2,1H3,(H,17,18)
InChIKey
VSQDWBNJNHHUJV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ncn(c(=O)c1)CC(=O)O
Isomeric Smiles
n1(c(=O)cc(nc1)c1ccc(cc1)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4061892
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.7993301
LogD (pH = 7.4)
-3.1177053
Log P
0.28410998
Molar Refractivity
67.9868
Polarizability
25.495213
Polar Surface Area
79.2
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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