Molecule ID: 56927788

IUPAC Name: 5-[4-[[hydroxy-(4-nitroanilino)phosphoryl]methyl]anilino]-5-oxopentanoic acid

Description: The molecule is a dicarboxylic acid monoamide obtained by formal condensation of the anilino group of P-(4-aminobenzyl)-N-(4-nitrophenyl)phosphonamidic acid with one of the carboxy groups of glutaric acid. It has a role as a hapten. It is an organic phosphoramidate, a C-nitro compound and a dicarboxylic acid monoamide. It derives from a 4-nitroaniline and a glutaric acid.

SMILES: O=C(O)CCCC(=O)Nc1ccc(CP(=O)(O)Nc2ccc([N+](=O)[O-])cc2)cc1

SELFIES: [O][=C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][P][=Branch1][C][=O][Branch1][C][O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2]

InChI: InChI=1S/C18H20N3O7P/c22-17(2-1-3-18(23)24)19-14-6-4-13(5-7-14)12-29(27,28)20-15-8-10-16(11-9-15)21(25)26/h4-11H,1-3,12H2,(H,19,22)(H,23,24)(H2,20,27,28)

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: 1.1