Geometry & MOs

Info

ID:	81353
PubChem CID:	49854633
Reduced:	O2N3C25H31 (1)
Stoich.:	A2B3C25D31 (1)
Weight, g/mol:	443.218447
ΔH_f, kcal/mol:	-21.93
Dipole, Da:	1.29
IP(EA), eV:	-8.37(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[4-(3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

Drug info:

PubChemData

Smile

CCN1CC2CC2(C1)C3=CC=C(C=C3)N4CCN(CC4)C(=O)OCC5=CC=CC=C5

DOS

IR

Vibrations