Geometry & MOs

Info

ID:	71370
PubChem CID:	48414706
Reduced:	O2F3N4C21H21 (1)
Stoich.:	A2B3C4D21E21 (1)
Weight, g/mol:	270.173213
ΔH_f, kcal/mol:	-112.76
Dipole, Da:	8.6
IP(EA), eV:	-8.62(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=O)C(=NN1C2=CC=CC(=C2)C(F)(F)F)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations