Molecule

ID:10135

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₄
Molecular Mass
260.24538
Exact Mass
260.07970687
Charge
0
InChI
InChI=1S/C13H12N2O4/c1-18-10-7-11(19-2)15-12(14-10)8-3-5-9(6-4-8)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKey
ARKCVXXCSBFGDT-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)c1ccc(cc1)C(=O)O
Isomeric Smiles
c1c(OC)nc(c2ccc(cc2)C(=O)O)nc1OC
Calculated Properties
JChem
Acid pKa
3.8260143
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.1079535
LogD (pH = 7.4)
-0.47332302
Log P
2.5697682
Molar Refractivity
78.943
Polarizability
26.211756
Polar Surface Area
81.54
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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