Geometry & MOs

Info

ID:	433558
PubChem CID:	135173698
Reduced:	SN4O4C24H32 (1)
Stoich.:	AB4C4D24E32 (1)
Weight, g/mol:	417.09132
ΔH_f, kcal/mol:	-161.92
Dipole, Da:	6.7
IP(EA), eV:	-9.01(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-ethoxy-1-[4-[4-[(iodoamino)methyl]phenyl]piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@H]3C[C@@H](CN3C(=O)[C@@H](C(C)(C)C)NC(=O)C)O

DOS

IR

Vibrations