Geometry & MOs

Info

ID:	71738
PubChem CID:	48415293
Reduced:	N3O4C21H23 (1)
Stoich.:	A3B4C21D23 (1)
Weight, g/mol:	340.139862
ΔH_f, kcal/mol:	-49.14
Dipole, Da:	5.53
IP(EA), eV:	-8.94(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)COC2=CC=CC(=C2)NC(=O)C3=CC=CO3

DOS

IR

Vibrations