Geometry & MOs

Info

ID:	165375
PubChem CID:	74541509
Reduced:	N3O5H18C19 (1)
Stoich.:	A3B5C18D19 (1)
Weight, g/mol:	352.129731
ΔH_f, kcal/mol:	-103.64
Dipole, Da:	5.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.788105
Charge, e:	1

Chem-info

IUPAC name:

3-(1,4-dioxophthalazin-2-ium-2-yl)-N-(2-ethoxyphenyl)propanamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)CC[N+]2=NC(=O)C3=CC=CC=C3C2=O)OC

DOS

IR

Vibrations