Geometry & MOs

Info

ID:	39682
PubChem CID:	8141877
Reduced:	ClFO2N3C21H22 (1)
Stoich.:	ABC2D3E21F22 (1)
Weight, g/mol:	414.158444
ΔH_f, kcal/mol:	-56.25
Dipole, Da:	4.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758690
Charge, e:	1

Chem-info

IUPAC name:

N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC(=O)NC2=CC=CC=C2Cl)C(=O)/C=C/C3=CC(=CC=C3)F

DOS

IR

Vibrations