Molecule

ID:68989

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₄
Molecular Mass
275.26002
Exact Mass
275.09060591
Charge
0
InChI
InChI=1S/C13H13N3O4/c1-18-10-8-11(19-2)15-12(14-10)16-13(17)20-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15,16,17)
InChIKey
MESPVSMSORHLAX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)NC(=O)Oc1ccccc1
Isomeric Smiles
c1(nc(cc(n1)OC)OC)NC(=O)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
13.357057
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.11701
LogD (pH = 7.4)
3.117053
Log P
3.117054
Molar Refractivity
72.4859
Polarizability
26.9559
Polar Surface Area
82.57
Rotatable Bonds
5
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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