Geometry & MOs

Info

ID:	79219
PubChem CID:	49747465
Reduced:	FSN3O3C26H26 (1)
Stoich.:	ABC3D3E26F26 (1)
Weight, g/mol:	507.172498
ΔH_f, kcal/mol:	-52.88
Dipole, Da:	5.43
IP(EA), eV:	-8.6(-1.09)
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-(2-chlorophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=C2F)C(CNC(=O)/C=C/C3=CC=CS3)C4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations