Molecule

ID:58992

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃O₃
Molecular Mass
235.23922
Exact Mass
235.09569129
Charge
0
InChI
InChI=1S/C11H13N3O3/c1-16-6-3-8-7(10(4-6)17-2)5-9(13-8)11(15)14-12/h3-5,13H,12H2,1-2H3,(H,14,15)
InChIKey
QJFXTLCZEVOZTG-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc2c([nH]1)cc(cc2OC)OC
Isomeric Smiles
c1c(cc2[nH]c(cc2c1OC)C(=O)NN)OC
Calculated Properties
JChem
Acid pKa
12.34072
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.2297324
LogD (pH = 7.4)
0.23081279
Log P
0.230831
Molar Refractivity
63.5109
Polarizability
24.836355
Polar Surface Area
89.37
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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