(2S)-2-[[3,5-bis(chloranyl)-1-oxidanidyl-pyridin-1-ium-4-yl]carbonylamino]-3-[4-(5-methoxy-2-methyl-3-oxidanylidene-pyridazin-4-yl)phenyl]propanoic acid

Systemtic Name: (2S)-2-[[3,5-bis(chloranyl)-1-oxidanidyl-pyridin-1-ium-4-yl]carbonylamino]-3-[4-(5-methoxy-2-methyl-3-oxidanylidene-pyridazin-4-yl)phenyl]propanoic acid Openeye Name: (2S)-2-[(3,5-dichloro-1-oxido-pyridin-1-ium-4-carbonyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxo-pyridazin-4-yl)phenyl]propanoic acid CAS Name: (2S)-2-[[(3,5-dichloro-1-oxido-4-pyridin-1-iumyl)-oxomethyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxo-4-pyridazinyl)phenyl]propanoic acid IUPAC Name: (2S)-2-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid Traditional Name: (2S)-2-[(3,5-dichloro-1-oxido-pyridin-1-ium-4-carbonyl)amino]-3-[4-(3-keto-5-methoxy-2-methyl-pyridazin-4-yl)phenyl]propionic acid Formula: C21H18Cl2N4O6 MolecularWeight: 493.29682

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C(=C(C=N1)OC)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3=C(C=[N+](C=C3Cl)[O-])Cl

Isomeric SMILES

CN1C(=O)C(=C(C=N1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=[N+](C=C3Cl)[O-])Cl

InChI

InChI=1S/C21H18Cl2N4O6/c1-26-20(29)17(16(33-2)8-24-26)12-5-3-11(4-6-12)7-15(21(30)31)25-19(28)18-13(22)9-27(32)10-14(18)23/h3-6,8-10,15H,7H2,1-2H3,(H,25,28)(H,30,31)/t15-/m0/s1