Geometry & MOs

Info

ID:	165334
PubChem CID:	74534457
Reduced:	N3O7H20C22 (1)
Stoich.:	A3B7C20D22 (1)
Weight, g/mol:	397.106743
ΔH_f, kcal/mol:	-116.34
Dipole, Da:	9.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.962126
Charge, e:	1

Chem-info

IUPAC name:

2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phthalazin-2-ium-1,4-dione

Drug info:

PubChemData

Smile

CC(=NNC(=O)C1=CC=CO1)C2=CC3=C(C=C2NC(=O)C4CC=CCC4C(=O)[O-])OCO3

DOS

IR

Vibrations