Geometry & MOs

Info

ID:	166617
PubChem CID:	74717797
Reduced:	ClN3O3C19H27 (1)
Stoich.:	AB3C3D19E27 (1)
Weight, g/mol:	356.197417
ΔH_f, kcal/mol:	-94.45
Dipole, Da:	4.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.114457
Charge, e:	1

Chem-info

IUPAC name:

N-[1-(1-benzofuran-2-yl)ethyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

C[NH+](CC1NC2CCCCC2C(=O)N1)CC3=CC4=C(C(=C3)Cl)OCCO4

DOS

IR

Vibrations