Geometry & MOs

Info

ID:	166669
PubChem CID:	74723151
Reduced:	F3N3O4C21H21 (1)
Stoich.:	A3B3C4D21E21 (1)
Weight, g/mol:	423.239616
ΔH_f, kcal/mol:	-255.12
Dipole, Da:	3.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.975763
Charge, e:	1

Chem-info

IUPAC name:

ethyl 2-(4-benzhydrylpiperazin-4-ium-1-yl)-4-oxo-1,3-diazinane-5-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)NC1(C(=O)[N+](=C(N1)C2=CC=CC=C2)CC3=CC=C(C=C3)OC)C(F)(F)F

DOS

IR

Vibrations