Geometry & MOs

Info

ID:	166932
PubChem CID:	74756918
Reduced:	N3O3C15H22 (1)
Stoich.:	A3B3C15D22 (1)
Weight, g/mol:	444.12866
ΔH_f, kcal/mol:	-32.94
Dipole, Da:	8.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762875
Charge, e:	1

Chem-info

IUPAC name:

3-(5-bromo-2-methoxyphenyl)-N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1CCCC[NH+]1CC(=O)NC2=C(C(=CC=C2)[N+](=O)[O-])C

DOS

IR

Vibrations