Geometry & MOs

Info

ID:	425565
PubChem CID:	135126735
Reduced:	N3O3C22H23 (1)
Stoich.:	A3B3C22D23 (1)
Weight, g/mol:	439.190734
ΔH_f, kcal/mol:	-56.32
Dipole, Da:	8.11
IP(EA), eV:	-8.64(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

Drug info:

PubChemData

Smile

COC(=O)C1=CNC2=C(C1=O)C=CC(=C2)N3CCN(CC3)CC4=CC=CC=C4

DOS

IR

Vibrations