Geometry & MOs

Info

ID:	193974
PubChem CID:	78462258
Reduced:	SN2F3O3H14C16 (1)
Stoich.:	AB2C3D3E14F16 (1)
Weight, g/mol:	396.083175
ΔH_f, kcal/mol:	-241.38
Dipole, Da:	5.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.164569
Charge, e:	1

Chem-info

IUPAC name:

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(1,4-dioxophthalazin-2-ium-2-yl)acetate

Drug info:

PubChemData

Smile

C1CN(C(C2=C1C3=CC=CC=C3N2)C(F)(F)F)C(=O)CSCC(=O)[O-]

DOS

IR

Vibrations