Molecule

ID:55920

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₃
Molecular Mass
231.20746
Exact Mass
231.06439116
Charge
0
InChI
InChI=1S/C11H9N3O3/c12-10-6(11(13)15)1-5-2-8-9(17-4-16-8)3-7(5)14-10/h1-3H,4H2,(H2,12,14)(H2,13,15)
InChIKey
WJSOYUGCRXNGND-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc2cc3OCOc3cc2nc1N
Isomeric Smiles
c1(c(nc2c(c1)cc1c(c2)OCO1)N)C(=O)N
Calculated Properties
JChem
Acid pKa
14.31049
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.82206947
LogD (pH = 7.4)
1.0171285
Log P
1.0203058
Molar Refractivity
59.8385
Polarizability
23.390293
Polar Surface Area
100.46
Rotatable Bonds
1
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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