Geometry & MOs

Info

ID:	193975
PubChem CID:	78462690
Reduced:	N3O7H14C19 (1)
Stoich.:	A3B7C14D19 (1)
Weight, g/mol:	383.103182
ΔH_f, kcal/mol:	-103.2
Dipole, Da:	2.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771810
Charge, e:	1

Chem-info

IUPAC name:

9H-fluoren-9-yl 2-(1,4-dioxophthalazin-2-ium-2-yl)acetate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)COC(=O)C[N+]2=NC(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]

DOS

IR

Vibrations