Geometry & MOs

Info

ID:	79220
PubChem CID:	49747469
Reduced:	ClFN3O3H27C28 (1)
Stoich.:	ABC3D3E27F28 (1)
Weight, g/mol:	549.243913
ΔH_f, kcal/mol:	-64.39
Dipole, Da:	4.45
IP(EA), eV:	-8.32(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=C2F)C(CNC(=O)/C=C/C3=CC=CC=C3Cl)C4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations