Molecule ID: 25242627

IUPAC Name: (2R)-3-[(1E)-13,13-dibromotrideca-1,12-dienyl]-2H-azirine-2-carboxylic acid

Description: The molecule is a 2H-azirine that is 2H-azirene-2-carboxylic acid substituted by a 13,13-dibromotrideca-1,12-dien-1-yl group at position 3 (the 2R stereoisomer). It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has a role as a metabolite and an antibacterial agent. It is a monocarboxylic acid and an organobromine compound. It derives from a 2H-azirine.

SMILES: O=C(O)[C@@H]1N=C1/C=C/CCCCCCCCCC=C(Br)Br

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

InChI: InChI=1S/C16H23Br2NO2/c17-14(18)12-10-8-6-4-2-1-3-5-7-9-11-13-15(19-13)16(20)21/h9,11-12,15H,1-8,10H2,(H,20,21)/b11-9+/t15-/m1/s1

Molecular Properties:
- Polar Surface Area: 49.7 Ų
- LogP: 6.6