Geometry & MOs

Info

ID:	155144
PubChem CID:	56320806
Reduced:	ClO3N4C22H29 (1)
Stoich.:	AB3C4D22E29 (1)
Weight, g/mol:	454.00594
ΔH_f, kcal/mol:	-86.79
Dipole, Da:	7.34
IP(EA), eV:	-8.82(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-iodo-4,5-dimethoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CCN(CC)C(=O)CN1CCN(CC1)C(=O)C2=CC(=C(C=C2OC)N3C=CC=C3)Cl

DOS

IR

Vibrations