Molecule ID: 759856

IUPAC Name: 3-[(1R)-1-phenylethyl]imidazole-4-carboxylic acid

Description: The molecule is ethylbenzene in which the pro-R alpha-hydrogen is substituted by the nitrogen at the 1 position of 1H-imidazole-5-carboxylic acid. Its ethyl ester, etomidate, is used as an intravenous anaesthetic.

SMILES: C[C@H](c1ccccc1)n1cncc1C(=O)O

SELFIES: [C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C12H12N2O2/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16/h2-9H,1H3,(H,15,16)/t9-/m1/s1

Molecular Properties:
- Polar Surface Area: 55.1 Ų
- LogP: 2.4