Geometry & MOs

Info

ID:	39684
PubChem CID:	8141887
Reduced:	ClSO2N3C21H25 (1)
Stoich.:	ABC2D3E21F25 (1)
Weight, g/mol:	401.150619
ΔH_f, kcal/mol:	-37.51
Dipole, Da:	4.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757846
Charge, e:	0

Chem-info

IUPAC name:

N-(2-chlorophenyl)-2-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C=C(S2)C(=O)N3CC[NH+](CC3)CC(=O)NC4=CC=CC=C4Cl

DOS

IR

Vibrations