Geometry & MOs

Info

ID:	39683
PubChem CID:	8141879
Reduced:	ClN3O3C22H25 (1)
Stoich.:	AB3C3D22E25 (1)
Weight, g/mol:	418.135601
ΔH_f, kcal/mol:	-49.58
Dipole, Da:	4.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756733
Charge, e:	1

Chem-info

IUPAC name:

N-(2-chlorophenyl)-2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)/C=C/C(=O)N2CC[NH+](CC2)CC(=O)NC3=CC=CC=C3Cl

DOS

IR

Vibrations