(2S,5S,7R)-1-(5-chloranyl-6-oxidanylidene-4-phenylazanyl-pyridazin-1-yl)adamantane-2-carboxylic acid

Systemtic Name: (2S,5S,7R)-1-(5-chloranyl-6-oxidanylidene-4-phenylazanyl-pyridazin-1-yl)adamantane-2-carboxylic acid Openeye Name: (2S,5S,7R)-1-(4-anilino-5-chloro-6-oxo-pyridazin-1-yl)adamantane-2-carboxylic acid CAS Name: (2S,5S,7R)-1-(4-anilino-5-chloro-6-oxo-1-pyridazinyl)-2-adamantanecarboxylic acid IUPAC Name: (2S,5S,7R)-1-(4-anilino-5-chloro-6-oxopyridazin-1-yl)adamantane-2-carboxylic acid Traditional Name: (2S,5S,7R)-1-(4-anilino-5-chloro-6-keto-pyridazin-1-yl)adamantane-2-carboxylic acid Formula: C21H22ClN3O3 MolecularWeight: 399.87068

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C1[C@@H]2CC3C[C@H]1CC(C2)([C@H]3C(=O)O)N4C(=O)C(=C(C=N4)NC5=CC=CC=C5)Cl

InChI

InChI=1S/C21H22ClN3O3/c22-18-16(24-15-4-2-1-3-5-15)11-23-25(19(18)26)21-9-12-6-13(10-21)8-14(7-12)17(21)20(27)28/h1-5,11-14,17,24H,6-10H2,(H,27,28)/t12-,13+,14?,17-,21?/m1/s1