Geometry & MOs

Info

ID:	177832
PubChem CID:	76239041
Reduced:	N2O5C19H20 (1)
Stoich.:	A2B5C19D20 (1)
Weight, g/mol:	430.041049
ΔH_f, kcal/mol:	-161.87
Dipole, Da:	4.38
IP(EA), eV:	-8.84(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-ylidene]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-5-carbonitrile

Drug info:

PubChemData

Smile

CN1C(CC(=O)N(C1=O)C)COC(=O)COC2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations