Molecule ID: 54585

IUPAC Name: 5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid

Description: The molecule is a monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, an anti-ulcer drug and a gastrointestinal drug. It is a conjugate acid of a balsalazide(2-).

SMILES: O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1

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

InChI: InChI=1S/C17H15N3O6/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)

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 2.2