Geometry & MOs

Info

ID:	79317
PubChem CID:	49748018
Reduced:	FO3N4C21H23 (1)
Stoich.:	AB3C4D21E23 (1)
Weight, g/mol:	411.19582
ΔH_f, kcal/mol:	-36.17
Dipole, Da:	5.1
IP(EA), eV:	-8.93(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]prop-2-enamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)C(CNC(=O)C2=NOC(=C2)C3=CC=CO3)C4=CC=C(C=C4)F

DOS

IR

Vibrations