Molecule ID: 56927917

IUPAC Name: (7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-[(1S)-1-phosphonoethyl]azanium

Description: The molecule is an organic cation that is the conjugate acid of CGP 78608, arising from protonation of the secondary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a CGP 78608 hydrochloride.

SMILES: C[C@@H]([NH2+]Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(=O)(O)O

SELFIES: [C][C@@H1][Branch2][Ring1][#Branch2][NH2+1][C][C][=C][C][Branch1][C][Br][=C][C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][=N][=Ring1][Branch2][P][=Branch1][C][=O][Branch1][C][O][O]

InChI: InChI=1S/C11H13BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20)/p+1/t5-/m0/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: -3.1