Geometry & MOs

Info

ID:	168084
PubChem CID:	74922252
Reduced:	N2O4C29H34 (1)
Stoich.:	A2B4C29D34 (1)
Weight, g/mol:	447.252192
ΔH_f, kcal/mol:	-114.78
Dipole, Da:	5.58
IP(EA), eV:	-8.52(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(6-ethoxy-2,3,7-trimethyl-1-benzofuran-5-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]but-2-en-1-one

Drug info:

PubChemData

Smile

CCOC1=C(C=C2C(=C(OC2=C1C)C)C)C(=CC(=O)N3CCN(CC3)C4=CC=C(C=C4)C(=O)C)C

DOS

IR

Vibrations