Geometry & MOs

Info

ID:	133974
PubChem CID:	51621130
Reduced:	BrNF2O3H6C12 (1)
Stoich.:	ABC2D3E6F12 (1)
Weight, g/mol:	358.195309
ΔH_f, kcal/mol:	-68.79
Dipole, Da:	3.84
IP(EA), eV:	-9.7(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1F)[N+](=O)[O-])OC2=C(C=C(C=C2)Br)F

DOS

IR

Vibrations