Molecule ID: 9568637

IUPAC Name: disodium;3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-oxo-4H-imidazol-5-olate;heptahydrate

Description: The molecule is a hydrate which is the hemiheptahydrate of anhydrous dantrolene sodium. It has a role as a muscle relaxant. It contains a dantrolene sodium (anhydrous).

SMILES: O.O.O.O.O.O.O.O=C1N=C([O-])CN1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.O=C1N=C([O-])CN1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.[Na+].[Na+]

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

InChI: InChI=1S/2C14H10N4O5.2Na.7H2O/c2*19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;;;;;;;;;/h2*1-7H,8H2,(H,16,19,20);;;7*1H2/q;;2*+1;;;;;;;/p-2/b2*15-7+;;;;;;;;;

Molecular Properties:
- Polar Surface Area: 261.0 Ų
- LogP: nan