Geometry & MOs

Info

ID:	39069
PubChem CID:	8139546
Reduced:	FN2O3C24H24 (1)
Stoich.:	AB2C3D24E24 (1)
Weight, g/mol:	397.212732
ΔH_f, kcal/mol:	-50.46
Dipole, Da:	18.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.162888
Charge, e:	1

Chem-info

IUPAC name:

1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dimethoxyphenyl)ethanone

Drug info:

PubChemData

Smile

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=O)C4=CC=C(O4)C5=CC=CC=C5F

DOS

IR

Vibrations