Geometry & MOs

Info

ID:	193826
PubChem CID:	78443174
Reduced:	N3O5H10C12 (1)
Stoich.:	A3B5C10D12 (1)
Weight, g/mol:	674.155503
ΔH_f, kcal/mol:	19.08
Dipole, Da:	17.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.062615
Charge, e:	2

Chem-info

IUPAC name:

4-chloro-N-[2-[4-[2-[(4-chlorophenyl)sulfonylamino]-1-phenylethyl]piperazine-1,4-diium-1-yl]-2-phenylethyl]benzenesulfonamide

Drug info:

PubChemData

Smile

CC(=NNC(=O)C=CC(=O)[O-])C1=CC=C(C=C1)[N+](=O)[O-]

DOS

IR

Vibrations