Geometry & MOs

Info

ID:	141588
PubChem CID:	52899623
Reduced:	FN3O5H20C21 (1)
Stoich.:	AB3C5D20E21 (1)
Weight, g/mol:	410.182829
ΔH_f, kcal/mol:	-156.19
Dipole, Da:	5.81
IP(EA), eV:	-8.29(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7,8-dimethoxy-2-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]phthalazin-1-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC(=O)CN2C(=O)C=CC(=N2)C3=C(C=C(C=C3)F)OC)OC

DOS

IR

Vibrations