azanium 5-[(4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl)amino]-2-nitro-benzoate

Systemtic Name: azanium 5-[(4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl)amino]-2-nitro-benzoate Openeye Name: ammonium 5-[(4-amino-5-hydroxy-5-oxo-pentanoyl)amino]-2-nitro-benzoate CAS Name: ammonium 5-[(4-amino-5-hydroxy-1,5-dioxopentyl)amino]-2-nitrobenzoate IUPAC Name: azanium 5-[(4-amino-5-hydroxy-5-oxopentanoyl)amino]-2-nitrobenzoate Traditional Name: ammonium 5-[(4-amino-5-hydroxy-5-keto-pentanoyl)amino]-2-nitro-benzoate Formula: C12H16N4O7 MolecularWeight: 328.27804

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=O)CCC(C(=O)O)N)C(=O)[O-])[N+](=O)[O-].[NH4+]

Isomeric SMILES

C1=CC(=C(C=C1NC(=O)CCC(C(=O)O)N)C(=O)[O-])[N+](=O)[O-].[NH4+]

InChI

InChI=1S/C12H13N3O7.H3N/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18;/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20);1H3