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2D Structure
Also known as:
Molecular Formula
C14H8N2Na2O6
Molecular Weight
346.20  g/mol
InChI Key
QQWFSVYVHLECFP-UHFFFAOYSA-L

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 Weight 346.20 g/mol
Molecular Formula C14H8N2Na2O6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass346.01777454 g/mol
Monoisotopic Mass346.01777454 g/mol
Topological Polar Surface Area142 A^2
Heavy Atom Count24
Formal Charge0
Complexity587
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently Bonded Unit Count3