Geometry & MOs

Info

ID:	156032
PubChem CID:	56368835
Reduced:	BrN4O4H19C21 (1)
Stoich.:	AB4C4D19E21 (1)
Weight, g/mol:	421.99453
ΔH_f, kcal/mol:	-90.09
Dipole, Da:	4.86
IP(EA), eV:	-9.27(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]-6-fluorobenzonitrile

Drug info:

PubChemData

Smile

CC1(C(=O)N(C(=O)N1)NC(=O)C2CCN(C2=O)C3=CC(=CC=C3)Br)C4=CC=CC=C4

DOS

IR

Vibrations