Geometry & MOs

Info

ID:	179454
PubChem CID:	76485251
Reduced:	BrNCl2O4C16H17 (1)
Stoich.:	ABC2D4E16F17 (1)
Weight, g/mol:	464.04572
ΔH_f, kcal/mol:	-159.51
Dipole, Da:	3.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754379
Charge, e:	1

Chem-info

IUPAC name:

2-[5-bromo-2-(1,3-dioxoisoindol-2-yl)pentyl]-3H-pyridazin-1-ium-1,3-dicarboxylic acid

Drug info:

PubChemData

Smile

CC1CCC[N+]1(C(=O)CC(C(=O)C2=CC(=C(C=C2)Cl)Cl)Br)C(=O)O

DOS

IR

Vibrations