Geometry & MOs

Info

ID:	129016
PubChem CID:	51066566
Reduced:	Br2N4O4C35H62 (1)
Stoich.:	A2B4C4D35E62 (1)
Weight, g/mol:	220.14633
ΔH_f, kcal/mol:	-239.16
Dipole, Da:	16.56
IP(EA), eV:	-7.66(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1-methylcyclopentyl) (1S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

Drug info:

Smile

CC(=O)O[C@H]1C[C@H]2CC[C@@H]3[C@H]([C@]2(C[C@@H]1N4CC[N+](CC4)(C)C)C)CC[C@]5([C@@H]3C[C@H]([C@@H]5OC(=O)C)N6CC[N+](CC6)(C)C)C.[Br-].[Br-]

DOS

IR

Vibrations