Geometry & MOs

Info

ID:	195532
PubChem CID:	78695933
Reduced:	ON2C20H31 (1)
Stoich.:	AB2C20D31 (1)
Weight, g/mol:	410.211353
ΔH_f, kcal/mol:	-42.09
Dipole, Da:	4.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754944
Charge, e:	1

Chem-info

IUPAC name:

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC(C1=CC2=C(CCCC2)C=C1)NC(=O)C[NH+]3CCCCCC3

DOS

IR

Vibrations