1-[4-[(4-carboxyphenyl)amino]-5-chloranyl-6-oxidanylidene-pyridazin-1-yl]adamantane-2-carboxylic acid

Systemtic Name: 1-[4-[(4-carboxyphenyl)amino]-5-chloranyl-6-oxidanylidene-pyridazin-1-yl]adamantane-2-carboxylic acid Openeye Name: 1-[4-(4-carboxyanilino)-5-chloro-6-oxo-pyridazin-1-yl]adamantane-2-carboxylic acid CAS Name: 1-[4-(4-carboxyanilino)-5-chloro-6-oxo-1-pyridazinyl]-2-adamantanecarboxylic acid IUPAC Name: 1-[4-(4-carboxyanilino)-5-chloro-6-oxopyridazin-1-yl]adamantane-2-carboxylic acid Traditional Name: 1-[4-(4-carboxyanilino)-5-chloro-6-keto-pyridazin-1-yl]adamantane-2-carboxylic acid Formula: C22H22ClN3O5 MolecularWeight: 443.88018

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3C(=O)O)N4C(=O)C(=C(C=N4)NC5=CC=C(C=C5)C(=O)O)Cl

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3C(=O)O)N4C(=O)C(=C(C=N4)NC5=CC=C(C=C5)C(=O)O)Cl

InChI

InChI=1S/C22H22ClN3O5/c23-18-16(25-15-3-1-13(2-4-15)20(28)29)10-24-26(19(18)27)22-8-11-5-12(9-22)7-14(6-11)17(22)21(30)31/h1-4,10-12,14,17,25H,5-9H2,(H,28,29)(H,30,31)