Geometry & MOs

Info

ID:	71534
PubChem CID:	48415010
Reduced:	OF3N4C18H19 (1)
Stoich.:	AB3C4D18E19 (1)
Weight, g/mol:	326.199428
ΔH_f, kcal/mol:	-89.56
Dipole, Da:	4.73
IP(EA), eV:	-9.18(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CN2C3=CC=CC=C3N=C2C(F)(F)F

DOS

IR

Vibrations