Molecule ID: 23677829

IUPAC Name: sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate

Description: The molecule is an organic sodium salt that is the dihydrate form of tolmetin sodium. Used as a nonselective nonsteroidal anti-inflammatory drug. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-steroidal anti-inflammatory drug. It is an organic sodium salt and a hydrate. It contains a tolmetin sodium.

SMILES: Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.O.O.[Na+]

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

InChI: InChI=1S/C15H15NO3.Na.2H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;;/h3-8H,9H2,1-2H3,(H,17,18);;2*1H2/q;+1;;/p-1

Molecular Properties:
- Polar Surface Area: 64.099 Ų
- LogP: nan