Geometry & MOs

Info

ID:	391314
PubChem CID:	135004277
Reduced:	BrNO6H26C29 (1)
Stoich.:	ABC6D26E29 (1)
Weight, g/mol:	404.170927
ΔH_f, kcal/mol:	-135.06
Dipole, Da:	5.85
IP(EA), eV:	-9.2(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ditert-butyl (E)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2[C@@H](O[C@H](C(=C2C(=O)OC)C(=O)OC)C3=CC=C(C=C3)Br)/C=C/C4=CC=CC=C4

DOS

IR

Vibrations