Geometry & MOs

Info

ID:	11984
PubChem CID:	125505
Reduced:	IN4O4C13H16 (1)
Stoich.:	AB4C4D13E16 (1)
Weight, g/mol:	417.02178
ΔH_f, kcal/mol:	-84.54
Dipole, Da:	6.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.888090
Charge, e:	1

Chem-info

IUPAC name:

1-(2-butanoyloxyethylcarbamoyl)-5-(diazonioamino)-2-hydroxy-3-(125I)iodanylbenzene

Drug info:

PubChemData

Smile

CCCC(=O)OCCNC(=O)C1=C(C(=CC(=C1)N[N+]#N)[125I])O

DOS

IR

Vibrations