Geometry & MOs

Info

ID:	193829
PubChem CID:	78443643
Reduced:	BrO6H15C16 (1)
Stoich.:	AB6C15D16 (1)
Weight, g/mol:	439.07123
ΔH_f, kcal/mol:	-214.89
Dipole, Da:	2.76
IP(EA), eV:	-9.22(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-[3-[N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

Drug info:

PubChemData

Smile

COC1=C2C(=O)CC(C2=C(C=C1)Br)CC(CC(=O)[O-])CC(=O)[O-]

DOS

IR

Vibrations