Molecule ID: 1024

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

Description: The molecule is a pyrroloquinoline having oxo groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It has a role as a water-soluble vitamin and a cofactor. It is a member of orthoquinones, a tricarboxylic acid and a pyrroloquinoline cofactor. It is a conjugate acid of a pyrroloquinoline quinone(3-).

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][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=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][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)

Molecular Properties:
- Polar Surface Area: 175.0 Ų
- LogP: -0.1