Geometry & MOs

Info

ID:	141589
PubChem CID:	52899752
Reduced:	O4N5C21H24 (1)
Stoich.:	A4B5C21D24 (1)
Weight, g/mol:	409.175004
ΔH_f, kcal/mol:	-57.67
Dipole, Da:	6.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.958689
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C=NN(C2=O)CC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)OC

DOS

IR

Vibrations