4-[[6-azanyl-4-oxidanylidene-2-(trifluoromethyl)-4aH-quinazolin-3-ium-3-yl]methyl]benzoic acid

Systemtic Name: 4-[[6-azanyl-4-oxidanylidene-2-(trifluoromethyl)-4aH-quinazolin-3-ium-3-yl]methyl]benzoic acid Openeye Name: 4-[[6-amino-4-oxo-2-(trifluoromethyl)-4aH-quinazolin-3-ium-3-yl]methyl]benzoic acid CAS Name: 4-[[6-amino-4-oxo-2-(trifluoromethyl)-4aH-quinazolin-3-ium-3-yl]methyl]benzoic acid IUPAC Name: 4-[[6-amino-4-oxo-2-(trifluoromethyl)-4aH-quinazolin-3-ium-3-yl]methyl]benzoic acid Traditional Name: 4-[[6-amino-4-keto-2-(trifluoromethyl)-4aH-quinazolin-3-ium-3-yl]methyl]benzoic acid Formula: C17H13F3N3O3+ MolecularWeight: 364.29863

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C[N+]2=C(N=C3C=CC(=CC3C2=O)N)C(F)(F)F)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1C[N+]2=C(N=C3C=CC(=CC3C2=O)N)C(F)(F)F)C(=O)O

InChI

InChI=1S/C17H12F3N3O3/c18-17(19,20)16-22-13-6-5-11(21)7-12(13)14(24)23(16)8-9-1-3-10(4-2-9)15(25)26/h1-7,12H,8,21H2/p+1