Molecule ID: 3256861

IUPAC Name: 4-carboxybutyl-(4-nitrophenoxy)phosphinate

Description: The molecule is an organophosphonate oxoanion that is a nitrophenyl phosphonate hapten and transition-state analogue derived from pentanoic acid, with affinity for the germline precursor to catalytic antibody 48G7. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and an organophosphonate oxoanion.

SMILES: O=C([O-])CCCCP(=O)(O)Oc1ccc([N+](=O)[O-])cc1

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

InChI: InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1

Molecular Properties:
- Polar Surface Area: 133.0 Ų
- LogP: 0.7