1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;5-[2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-oxidobenzoate

2.1.2 InChI

InChI=1S/C14H10N2O6.2Na/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22;;/h1-6,15,17H,(H,19,20)(H,21,22);;/q;2*+1/p-2

2.1.3 InChI Key

QQWFSVYVHLECFP-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C1=CC(=C(C=C1NN=C2C=CC(=O)C(=C2)C(=O)O)C(=O)[O-])[O-].[Na+].[Na+]

2.1.5 Isomeric SMILES

C1=CC(=C(C=C1NN=C2C=CC(=O)C(=C2)C(=O)O)C(=O)[O-])[O-].[Na+].[Na+]

2.2 Create Date

2011-12-27

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₈N₂Na₂O₆
Molecular Weight	346.20 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	346.01777454 g/mol
Monoisotopic Mass	346.01777454 g/mol
Topological Polar Surface Area	142 A^2
Heavy Atom Count	24
Formal Charge	0
Complexity	587
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	3

Olsalazine

Olsalazine

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