Geometry & MOs

Info

ID:

170662

PubChem CID:

75265165

Reduced:

O3N4H17C21 (1)

Stoich.:

A3B4C17D21 (1)

Weight, g/mol:

352.109745

ΔHf, kcal/mol:

2.61

Dipole, Da:

6.84

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.775073

Charge, e:

 1

Chem-info

IUPAC name:

N-[3-[(3,6-dioxopyridazin-1-ium-1-yl)methyl]phenyl]-2-(3-fluorophenyl)acetamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2)CC(=O)NC3=CC=CC(=C3)C[N+]4=NC(=O)C=CC4=O

DOS

IR

Vibrations