Molecule ID: 56927884

IUPAC Name: 5-[(2-amino-3H-benzimidazol-1-ium-5-yl)amino]-5-oxopentanoate

Description: The molecule is a zwitterion obtained by transfer of a proton from the carboxy group to position 3 of the benzimidazole ring of 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid. It is a zwitterion and a dicarboxylic acid monoamide. It is a tautomer of a 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid.

SMILES: N=c1[nH]c2ccc(N=C(O)CCCC(=O)O)cc2[nH]1

SELFIES: [N][=C][NH1][C][=C][C][=C][Branch1][=C][N][=C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][#C][NH1][Ring2][Ring1][C]

InChI: InChI=1S/C12H14N4O3/c13-12-15-8-5-4-7(6-9(8)16-12)14-10(17)2-1-3-11(18)19/h4-6H,1-3H2,(H,14,17)(H,18,19)(H3,13,15,16)

Molecular Properties:
- Polar Surface Area: 125.0 Ų
- LogP: 0.9