Molecule ID: 83213

IUPAC Name: 2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate

Description: The molecule is a benzoate ester resulting from the formal condensation of benzoic acid with the hydroxy group of metronidazole. It has a role as an antibacterial drug, an antimicrobial agent, an antiparasitic agent, an antitrichomonal drug and a prodrug. It derives from a metronidazole and a benzoic acid.

SMILES: Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1

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

InChI: InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 2.0