4-[(3-bromanyl-7-oxidanidyl-7H-pyrazino[2,3-d]pyridazin-7-ium-6-yl)methyl]benzoic acid

Systemtic Name: 4-[(3-bromanyl-7-oxidanidyl-7H-pyrazino[2,3-d]pyridazin-7-ium-6-yl)methyl]benzoic acid Openeye Name: 4-[(3-bromo-7-oxido-7H-pyrazino[2,3-d]pyridazin-7-ium-6-yl)methyl]benzoic acid CAS Name: 4-[(3-bromo-7-oxido-7H-pyrazino[2,3-d]pyridazin-7-ium-6-yl)methyl]benzoic acid IUPAC Name: 4-[(3-bromo-7-oxido-7H-pyrazino[2,3-d]pyridazin-7-ium-6-yl)methyl]benzoic acid Traditional Name: 4-[(3-bromo-7-oxido-7H-pyrazino[2,3-d]pyridazin-7-ium-6-yl)methyl]benzoic acid Formula: C14H11BrN4O3 MolecularWeight: 363.16614

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CN2C=C3C(=C[NH+]2[O-])N=CC(=N3)Br)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CN2C=C3C(=C[NH+]2[O-])N=CC(=N3)Br)C(=O)O

InChI

InChI=1S/C14H11BrN4O3/c15-13-5-16-11-8-19(22)18(7-12(11)17-13)6-9-1-3-10(4-2-9)14(20)21/h1-5,7-8,19H,6H2,(H,20,21)