Molecule ID: 46931092

IUPAC Name: 11-(3-azaniumyl-3-carboxylatopropanoyl)-1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate

Description: The molecule is conjugate base of xanthommatin having both carboxy groups deprotonated and the amino group protonated; major species at pH 7.3. It is a conjugate base of a xanthommatin.

SMILES: NC(CC(=O)c1cccc2oc3cc(=O)c4nc(C(=O)O)cc([O-])c4c-3nc12)C(=O)O

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

InChI: InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1

Molecular Properties:
- Polar Surface Area: 193.0 Ų
- LogP: -1.4