Geometry & MOs

Info

ID:	7207
PubChem CID:	71531
Reduced:	BrNO3C23H26 (1)
Stoich.:	ABC3D23E26 (1)
Weight, g/mol:	443.10961
ΔH_f, kcal/mol:	-88.47
Dipole, Da:	13.24
IP(EA), eV:	-7.76(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 9H-xanthene-9-carboxylate;bromide

Drug info:

PubChemData

Smile

C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C3C4=CC=CC=C4OC5=CC=CC=C35)C.[Br-]

DOS

IR

Vibrations