Geometry & MOs

Info

ID:	173820
PubChem CID:	75687243
Reduced:	ClON3C23H29 (1)
Stoich.:	ABC3D23E29 (1)
Weight, g/mol:	428.254932
ΔH_f, kcal/mol:	4.29
Dipole, Da:	5.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.208296
Charge, e:	1

Chem-info

IUPAC name:

N-[4-[[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)Cl)NC(=O)CN2CC[NH+](CC2)CC=CC3=CC=CC=C3)C

DOS

IR

Vibrations