Geometry & MOs

Info

ID:	39642
PubChem CID:	8141737
Reduced:	ClN3O3C21H33 (1)
Stoich.:	AB3C3D21E33 (1)
Weight, g/mol:	409.21322
ΔH_f, kcal/mol:	-131.6
Dipole, Da:	3.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754621
Charge, e:	0

Chem-info

IUPAC name:

N-tert-butyl-2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)OCCCC(=O)N2CC[NH+](CC2)CC(=O)NC(C)(C)C

DOS

IR

Vibrations