Geometry & MOs

Info

ID:	71746
PubChem CID:	48415311
Reduced:	N3O3C19H21 (1)
Stoich.:	A3B3C19D21 (1)
Weight, g/mol:	314.199428
ΔH_f, kcal/mol:	21.59
Dipole, Da:	5.85
IP(EA), eV:	-8.8(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(3-propan-2-ylphenoxy)ethanone

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C2=CC(=NO2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations