bromfenac sodium salt sesquihydrate

Properties Image MNX_ID MNXM103281 reference chebi:59176 formula C30H28Br2N2Na2O9 global charge 0 mol weight 766.347 InChIKey PPOSVVJOVKVBPW-UHFFFAOYSA-L InChI InChI=1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2 SMILES NC1=C(CC(=O)[O-])C=CC=C1C(=O)C1=CC=C(Br)C=C1.NC1=C(CC(=O)[O-])C=CC=C1C(=O)C1=CC=C(Br)C=C1.O.O.O.[Na+].[Na+] MNX internals InChI (mnx) InChI=1/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;; SMILES (mnx) [CH:1]1=[CH:2][C:10]([CH2:8][C:13](=[O:18])[OH:19])=[C:14]([NH2:17])[C:12]([C:15]([C:9]2=[CH:5][CH:7]=[C:11]([Br:16])[CH:6]=[CH:4]2)=[O:20])=[CH:3]1.[CH:21]1=[CH:22][C:30]([CH2:28][C:33](=[O:38])[OH:39])=[C:34]([NH2:37])[C:32]([C:35]([C:29]2=[CH:25][CH:27]=[C:31]([Br:36])[CH:26]=[CH:24]2)=[O:40])=[CH:23]1.[Na+:41].[Na+:42].[OH2:43].[OH2:44].[OH2:45]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0