Molecule ID: 46224543

IUPAC Name: methyl-(4-nitrophenoxy)phosphinate

Description: The molecule is a C-nitro compound that is a phosphonate transition state analogue with affinity for catalytic antibody (esterase) CNJ206. It has a role as an epitope. It is a C-nitro compound and an organophosphonate oxoanion.

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

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

InChI: InChI=1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)/p-1

Molecular Properties:
- Polar Surface Area: 95.2 Ų
- LogP: 0.5