Molecule ID: 9923606

IUPAC Name: 6-[hydroxy-[(4-nitrophenyl)methoxy]phosphoryl]hexanoic acid

Description: The molecule is a C-nitro compound that is 6-phosphonohexanoic acid in which the phosphono function is esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is a C-nitro compound, a phosphonic ester and a carboxylic acid.

SMILES: O=C(O)CCCCCP(=O)(O)OCc1ccc([N+](=O)[O-])cc1

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

InChI: InChI=1S/C13H18NO7P/c15-13(16)4-2-1-3-9-22(19,20)21-10-11-5-7-12(8-6-11)14(17)18/h5-8H,1-4,9-10H2,(H,15,16)(H,19,20)

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: 0.8