Geometry & MOs

Info

ID:	151120
PubChem CID:	53790818
Reduced:	N2Cl6H12C21 (1)
Stoich.:	A2B6C12D21 (1)
Weight, g/mol:	390.159986
ΔH_f, kcal/mol:	77.42
Dipole, Da:	4.47
IP(EA), eV:	-9.65(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

S-[2-[[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]amino]-2-oxoethyl] 2,6-dimethylbenzenecarbothioate

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)Cl)Cl)C=NC(C2=C(C(=CC=C2)Cl)Cl)N=CC3=C(C(=CC=C3)Cl)Cl

DOS

IR

Vibrations