Molecule ID: 548552

IUPAC Name: 8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaene-12-sulfonic acid

Description: The molecule is an arenesulfonic acid that is 1,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid substituted by an oxo group at position 6. It has a role as a metabolite. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, an arenesulfonic acid and a cyclic ketone.

SMILES: O=C1c2ccccc2-c2n[nH]c3c(S(=O)(=O)O)ccc1c23

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

InChI: InChI=1S/C14H8N2O4S/c17-14-8-4-2-1-3-7(8)12-11-9(14)5-6-10(21(18,19)20)13(11)16-15-12/h1-6H,(H,15,16)(H,18,19,20)

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 1.5