Molecule ID: 135398668

IUPAC Name: 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

Description: The molecule is a pyrroloquinoline having hydroxy groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions. It is a tricarboxylic acid and a pyrroloquinoline cofactor. It is a conjugate acid of a pyrroloquinoline quinol(3-) and a pyrroloquinoline quinol(4-).

SMILES: O=C(O)c1cc2c(O)c(O)c3[nH]c(C(=O)O)cc(C(=O)O)c3c2n1

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

InChI: InChI=1S/C14H8N2O8/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/h1-2,16-18H,(H,19,20)(H,21,22)(H,23,24)

Molecular Properties:
- Polar Surface Area: 177.0 Ų
- LogP: 0.2