Geometry & MOs

Info

ID:	194491
PubChem CID:	78544724
Reduced:	N2O5C20H22 (1)
Stoich.:	A2B5C20D22 (1)
Weight, g/mol:	404.157878
ΔH_f, kcal/mol:	-175.72
Dipole, Da:	6.83
IP(EA), eV:	-8.42(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)CN(C)C(=O)C(C)OC(=O)C2=CC=CC=C2O

DOS

IR

Vibrations