Molecule

ID:61047

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₃
Molecular Mass
259.26062
Exact Mass
259.09569129
Charge
0
InChI
InChI=1S/C13H13N3O3/c1-8-11(12(17)18)7-14-13(15-8)16-9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
InChIKey
FYZSJJHVAJOJND-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Nc1ncc(c(n1)C)C(=O)O
Isomeric Smiles
c1(c(nc(nc1)Nc1ccc(cc1)OC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7345967
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.020114983
LogD (pH = 7.4)
-1.4975318
Log P
1.7997291
Molar Refractivity
69.4654
Polarizability
25.920805
Polar Surface Area
84.34
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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