Geometry & MOs

Info

ID:	440857
PubChem CID:	135231872
Reduced:	F3O3N7H18C19 (1)
Stoich.:	A3B3C7D18E19 (1)
Weight, g/mol:	449.213698
ΔH_f, kcal/mol:	-87.54
Dipole, Da:	6.04
IP(EA), eV:	-9.57(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-[(2E)-2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]penta-2,4-dienylidene]-3H-pyridin-6-one

Drug info:

PubChemData

Smile

CC1=NC(=NN1C/C(=N/C(=NC)OC)/C=C)C2=NC(=NO2)C3=CC=C(C=C3)OC(F)(F)F

DOS

IR

Vibrations