Molecule ID: 135414247

IUPAC Name: disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate

Description: The molecule is the dihydrate of the disodium salt of balsalazide. A prodrug, releasing the anti-inflammatory 5-aminosalicylic acid (mesalazine) in the large intestine, it is used in the treatment of ulcerative colitis. It has a role as a gastrointestinal drug, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is an organic sodium salt and a hydrate. It contains a balsalazide(2-). It derives from a balsalazide.

SMILES: O.O.O=C([O-])CCNC(=O)c1ccc(N=Nc2ccc([O-])c(C(=O)O)c2)cc1.[Na+].[Na+]

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

InChI: InChI=1S/C17H15N3O6.2Na.2H2O/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;;2*1H2/q;2*+1;;/p-2

Molecular Properties:
- Polar Surface Area: 156.0 Ų
- LogP: nan