Geometry & MOs

Info

ID:	166686
PubChem CID:	74723225
Reduced:	SO4N5C24H26 (1)
Stoich.:	AB4C5D24E26 (1)
Weight, g/mol:	301.166451
ΔH_f, kcal/mol:	-30.12
Dipole, Da:	11.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.860945
Charge, e:	1

Chem-info

IUPAC name:

4-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-phthalazin-1-one

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=CC=CC(=C2)C(=O)[O-])C(C(C)C)NC(=O)C3=CC=CC=C3

DOS

IR

Vibrations