Molecule

ID:109521

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₃NaO₅
Molecular Mass
309.20949
Exact Mass
309.03616465
Charge
0
InChI
InChI=1S/C13H9N3O5.Na/c17-12-7-9(3-6-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21;/h1-7,17H,(H,18,19);/q;+1/p-1
InChIKey
TYYBIUOFJLYEQO-UHFFFAOYSA-M
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)/N=N/c1ccc(c(c1)O)C(=O)[O-].[Na+]
Isomeric Smiles
[Na+].Oc1cc(ccc1C(=O)[O-])/N=N/c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.6665604
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.5685567
LogD (pH = 7.4)
0.8199571
Log P
4.323141
Molar Refractivity
87.7759
Polarizability
26.39947
Polar Surface Area
130.9
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
No Data Available
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Molecule Details
References
Bioactivity
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