Molecule ID: 4430994

IUPAC Name: 6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate

Description: The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of lissamine flavine FF. It is a conjugate base of a lissamine flavine FF free acid.

SMILES: Cc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)[O-])cc(c34)C2=O)cc1

SELFIES: [C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=Branch1][=Branch1][=C][Ring1][#C][Ring1][O][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2]

InChI: InChI=1S/C19H14N2O5S/c1-10-5-7-11(8-6-10)21-18(22)13-4-2-3-12-16(13)14(19(21)23)9-15(17(12)20)27(24,25)26/h2-9H,20H2,1H3,(H,24,25,26)/p-1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 2.6