Geometry & MOs

Info

ID:	168019
PubChem CID:	74913079
Reduced:	SN2O4C26H26 (1)
Stoich.:	AB2C4D26E26 (1)
Weight, g/mol:	438.17102
ΔH_f, kcal/mol:	-77.63
Dipole, Da:	4.61
IP(EA), eV:	-8.5(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(4-chlorophenyl)-6-methoxy-1-benzofuran-5-yl]-1-(4-ethylpiperazin-1-yl)but-2-en-1-one

Drug info:

PubChemData

Smile

CCOC1=CC2=C(C=C1)N=C(S2)NC(=O)C=C(C)C3=C(C=C4C(=C3)C5=C(O4)CCCC5)OC

DOS

IR

Vibrations