Geometry & MOs

Info

ID:	225645
PubChem CID:	87219120
Reduced:	NaS4C6O6H14 (1)
Stoich.:	AB4C6D6E14 (1)
Weight, g/mol:	543.0958
ΔH_f, kcal/mol:	-320.07
Dipole, Da:	7.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756157
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C(CSSCCCS(=O)(=O)O)CS(=O)(=O)O.[Na]

DOS

IR

Vibrations