Opicapone

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4E)-4-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-2H-1,2,4-oxadiazol-5-ylidene]-2-hydroxy-6-nitrocyclohexa-2,5-dien-1-one

2.1.2 InChI

InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22H,1-2H3,(H,18,19)/b15-7+

2.1.3 InChI Key

HVGGGVAREUUJQV-VIZOYTHASA-N

2.1.4 Canonical SMILES

CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NC(=C3C=C(C(=O)C(=C3)O)[N+](=O)[O-])ON2

2.1.5 Isomeric SMILES

CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=N/C(=C\3/C=C(C(=O)C(=C3)O)[N+](=O)[O-])/ON2

2.2 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₀Cl₂N₄O₆
Molecular Weight	413.2 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	411.9977394 g/mol
Monoisotopic Mass	411.9977394 g/mol
Topological Polar Surface Area	142 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	818
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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