Geometry & MOs

Info

ID:	66855
PubChem CID:	46505384
Reduced:	BrClSN4O4C22H22 (1)
Stoich.:	ABCD4E4F22G22 (1)
Weight, g/mol:	546.133983
ΔH_f, kcal/mol:	-112.93
Dipole, Da:	2.85
IP(EA), eV:	-8.91(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CC(=O)NCCN1C(C(=O)N(C1=S)C2=CC(=C(C=C2)OC)Cl)CC(=O)NC3=CC=C(C=C3)Br

DOS

IR

Vibrations