Molecule ID: 119058147

IUPAC Name: (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid

Description: The molecule is a member of the class of phenazines that is 1,4,5,5a,6,9-hexahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,5aS,6R-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate.

SMILES: O=C(O)[C@@H]1C=CCC2=C1N=C1CC=C[C@@H](C(=O)O)[C@@H]1N2

SELFIES: [O][=C][Branch1][C][O][C@@H1][C][=C][C][C][=C][Ring1][=Branch1][N][=C][C][C][=C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][=Branch2][N][Ring1][=N]

InChI: InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-4,7-8,11,16H,5-6H2,(H,17,18)(H,19,20)/t7-,8-,11+/m1/s1

Molecular Properties:
- Polar Surface Area: 99.0 Ų
- LogP: 0.4