Molecule ID: 23615439

IUPAC Name: 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate

Description: The molecule is trianionic form of pyrroloquinoline quinone arising from deprotonation of the three carboxy groups. It has a role as a cofactor. It is a conjugate base of a pyrroloquinoline quinone.

SMILES: O=C([O-])c1cc(C(=O)[O-])c2c(n1)C(=O)C(=O)c1cc(C(=O)[O-])[nH]c1-2

SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=Branch1][Ring2][=N][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH1][C][=Ring1][Branch2][Ring1][#C]

InChI: InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: 1.9