Geometry & MOs

Info

ID:	269496
PubChem CID:	103617747
Reduced:	ClIN2O3C14H16 (1)
Stoich.:	ABC2D3E14F16 (1)
Weight, g/mol:	402.04404
ΔH_f, kcal/mol:	-88.83
Dipole, Da:	1.75
IP(EA), eV:	-9.38(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-methoxyethanone

Drug info:

PubChemData

Smile

COCC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)Cl)I

DOS

IR

Vibrations