Geometry & MOs

Info

ID:	195360
PubChem CID:	78677489
Reduced:	O3N4C21H25 (1)
Stoich.:	A3B4C21D25 (1)
Weight, g/mol:	380.184841
ΔH_f, kcal/mol:	47.25
Dipole, Da:	2.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752728
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=CC=CC=C2NC(=O)C=CC3=CC(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations