Geometry & MOs

Info

ID:	71600
PubChem CID:	48415093
Reduced:	ON3C14H17 (1)
Stoich.:	AB3C14D17 (1)
Weight, g/mol:	317.137556
ΔH_f, kcal/mol:	47.18
Dipole, Da:	3.14
IP(EA), eV:	-9.04(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC=NC=C2

DOS

IR

Vibrations