Geometry & MOs

Info

ID:	36377
PubChem CID:	8004581
Reduced:	BrON2C17H19 (1)
Stoich.:	ABC2D17E19 (1)
Weight, g/mol:	370.213067
ΔH_f, kcal/mol:	3.09
Dipole, Da:	1.32
IP(EA), eV:	-9.91(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]ethanone

Drug info:

PubChemData

Smile

C[C@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=CC(=CC=C2)Br)/C#N

DOS

IR

Vibrations