Geometry & MOs

Info

ID:	166003
PubChem CID:	74624050
Reduced:	O3N5C23H32 (1)
Stoich.:	A3B5C23D32 (1)
Weight, g/mol:	406.125909
ΔH_f, kcal/mol:	-56.3
Dipole, Da:	4.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.201418
Charge, e:	1

Chem-info

IUPAC name:

N-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-thiophen-3-ylprop-2-enamide

Drug info:

PubChemData

Smile

CC(C)C(C1=CC2=C(C=C1)OCCCO2)[NH2+]CC(=O)N3CCN(CC3)C4=NC=CC=N4

DOS

IR

Vibrations