Geometry & MOs

Info

ID:	196030
PubChem CID:	78768064
Reduced:	N4O4C21H24 (1)
Stoich.:	A4B4C21D24 (1)
Weight, g/mol:	361.140197
ΔH_f, kcal/mol:	-54.08
Dipole, Da:	3.66
IP(EA), eV:	-8.79(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC=C1N2CCCCC2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations