Geometry & MOs

Info

ID:	85427
PubChem CID:	49875028
Reduced:	Br2O2N3C9H9 (1)
Stoich.:	A2B2C3D9E9 (1)
Weight, g/mol:	473.105516
ΔH_f, kcal/mol:	-45.7
Dipole, Da:	3.93
IP(EA), eV:	-10.01(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazine-1,4-diium-1-yl)butyl]-1,2-benzothiazol-3-one;dichloride

Drug info:

PubChemData

Smile

CC(=O)N(C1=NC=CC(=N1)C(Br)Br)C(=O)C

DOS

IR

Vibrations