Geometry & MOs

Info

ID:	64462
PubChem CID:	29200868
Reduced:	O3N4C26H28 (1)
Stoich.:	A3B4C26D28 (1)
Weight, g/mol:	471.179421
ΔH_f, kcal/mol:	30.04
Dipole, Da:	9.24
IP(EA), eV:	-8.93(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CN(C)C1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations