Geometry & MOs

Info

ID:	185868
PubChem CID:	77362742
Reduced:	N4O6C35H40 (1)
Stoich.:	A4B6C35D40 (1)
Weight, g/mol:	456.119375
ΔH_f, kcal/mol:	-76.54
Dipole, Da:	19.21
IP(EA), eV:	-8.92(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2,4-dichlorophenyl)-phenylmethyl]-N-methyl-N-thiophen-2-yl-1-azabicyclo[2.2.2]octan-3-amine

Drug info:

PubChemData

Smile

CCC1(C(C(C(NC1N)C)(CCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)[O-])C5=CC(=CC=C5)[N+](=O)[O-])C(=O)[O-]

DOS

IR

Vibrations