Molecule ID: 23674745

IUPAC Name: sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate

Description: The molecule is a hydrate that is the dihydrate form of loxoprofen sodium. The parent acid, loxoprofen, is a prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antipyretic. It contains a loxoprofen sodium.

SMILES: CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1.O.O.[Na+]

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

InChI: InChI=1S/C15H18O3.Na.2H2O/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;;;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);;2*1H2/q;+1;;/p-1

Molecular Properties:
- Polar Surface Area: 59.2 Ų
- LogP: nan