Geometry & MOs

Info

ID:	7831
PubChem CID:	74303
Reduced:	O3N6C14H17 (1)
Stoich.:	A3B6C14D17 (1)
Weight, g/mol:	317.136213
ΔH_f, kcal/mol:	-16.94
Dipole, Da:	6.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767642
Charge, e:	1

Chem-info

IUPAC name:

1-[(2-butoxy-2-oxoethyl)carbamoyl]-2-(diazonioamino)benzimidazole

Drug info:

PubChemData

Smile

CCCCOC(=O)CNC(=O)N1C2=CC=CC=C2N=C1N[N+]#N

DOS

IR

Vibrations