Geometry & MOs

Info

ID:	79218
PubChem CID:	49747464
Reduced:	FN4O4C26H27 (1)
Stoich.:	AB4C4D26E27 (1)
Weight, g/mol:	479.167891
ΔH_f, kcal/mol:	-115.37
Dipole, Da:	6.29
IP(EA), eV:	-8.54(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-2-ylprop-2-enamide

Drug info:

PubChemData

Smile

CN1C=CC=C(C1=O)C(=O)NCC(C2=CC3=C(C=C2)OCO3)N4CCN(CC4)C5=CC=CC=C5F

DOS

IR

Vibrations