Molecule ID: 146026613

IUPAC Name: 3-[[3-bromo-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate

Description: The molecule is a monocarboxylic acid anion obtained from the deprotonation of the carboxy group and tetrazole NH group of zolasartan. Major microspecies at pH 7.3. It is a conjugate base of a zolasartan.

SMILES: CCCCc1[nH]c(Cl)c(C(=O)[O-])[n+]1Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1

SELFIES: [C][C][C][C][C][NH1][C][Branch1][C][Cl][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N+1][=Ring1][=Branch2][C][C][=C][C][=C][O][C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][=C][Branch1][C][Br][C][Ring1][P][=C][Ring2][Ring1][Branch1]

InChI: InChI=1S/C24H20BrClN6O3/c1-2-3-8-18-27-22(26)20(24(33)34)32(18)12-13-9-10-17-16(11-13)19(25)21(35-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H2,28,29,30,31,33,34)/p-2

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 6.2