Geometry & MOs

Info

ID:	124395
PubChem CID:	50881543
Reduced:	ClFO3N4C19H20 (1)
Stoich.:	ABC3D4E19F20 (1)
Weight, g/mol:	400.202989
ΔH_f, kcal/mol:	-53.01
Dipole, Da:	6.89
IP(EA), eV:	-8.79(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-amino-2-chloro-5-(4-ethylpiperazin-1-yl)phenyl]-4-propan-2-ylbenzamide

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C2=C(C=C(C(=C2)NC(=O)C3=CC=C(C=C3)F)Cl)[N+](=O)[O-]

DOS

IR

Vibrations