Molecule ID: 445100

IUPAC Name: 2-[hydroxy-(4-nitrophenoxy)phosphoryl]oxyethyl-trimethylazanium

Description: The molecule is a phosphocholine that is the 4-nitrophenyl ester of choline phosphate. It has a role as an epitope and a hapten.

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

SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][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/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3/p+1

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 0.7