Geometry & MOs

Info

ID:	167322
PubChem CID:	74809761
Reduced:	N2O3C22H33 (1)
Stoich.:	A2B3C22D33 (1)
Weight, g/mol:	387.200786
ΔH_f, kcal/mol:	-87.28
Dipole, Da:	2.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755083
Charge, e:	1

Chem-info

IUPAC name:

(4-ethylpiperazin-4-ium-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazolidin-3-yl]methanone

Drug info:

PubChemData

Smile

C1CC(C(=O)N(C1)CC2CC2)(C[NH2+]CC3(CCOCC3)C4=CC=CC=C4)O

DOS

IR

Vibrations