Geometry & MOs

Info

ID:	139411
PubChem CID:	52524917
Reduced:	SO2N4C18H22 (1)
Stoich.:	AB2C4D18E22 (1)
Weight, g/mol:	423.16215
ΔH_f, kcal/mol:	-34.16
Dipole, Da:	1.76
IP(EA), eV:	-8.78(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[4-[[2-(3-chloroanilino)-3-(3-methoxypropyl)-1,3-thiazol-3-ium-4-yl]methyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=C(N=CC=C1)N2CCCCC2)NC(=O)C3=CC=CS3

DOS

IR

Vibrations