Molecule

ID:130826

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₃NaO₂
Molecular Mass
291.28033
Exact Mass
291.09837098
Charge
0
InChI
InChI=1S/C15H15N3O2.Na/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20;/h3-10H,1-2H3,(H,19,20);/q;+1/p-1/b17-16+;
InChIKey
OSCKRHPYZNTEIO-CMBBICFISA-M
Canonic Smiles
CN(c1ccc(cc1)/N=N/c1ccc(cc1)C(=O)[O-])C.[Na+]
Isomeric Smiles
CN(C)c1ccc(cc1)/N=N/c1ccc(cc1)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
4.107987
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.586748
LogD (pH = 7.4)
0.96033883
Log P
3.6805794
Molar Refractivity
92.8989
Polarizability
28.62266
Polar Surface Area
68.09
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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