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sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate hydrate

sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate hydrate

Systemtic Name:sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate hydrate
Openeye Name:sodium 5-(3-pyridylmethyl)benzofuran-2-carboxylate hydrate
CAS Name:sodium 5-(3-pyridinylmethyl)-2-benzofurancarboxylate hydrate
IUPAC Name:sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate hydrate
Traditional Name:sodium 5-(3-pyridylmethyl)coumarilate hydrate
Formula: C15H12NNaO4
MolecularWeight: 293.24985
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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)[O-].O.[Na+]


Isomeric SMILES

C1=CC(=CN=C1)CC2=CC3=C(C=C2)OC(=C3)C(=O)[O-].O.[Na+]


InChI

InChI=1S/C15H11NO3.Na.H2O/c17-15(18)14-8-12-7-10(3-4-13(12)19-14)6-11-2-1-5-16-9-11;;/h1-5,7-9H,6H2,(H,17,18);;1H2/q;+1;/p-1


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