Geometry & MOs

Info

ID:	136863
PubChem CID:	52114515
Reduced:	F3O3N5C22H29 (1)
Stoich.:	A3B3C5D22E29 (1)
Weight, g/mol:	472.211055
ΔH_f, kcal/mol:	-193.8
Dipole, Da:	11.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.980763
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]propanoyl]-1-(2-phenylethyl)piperazine-2,6-dione

Drug info:

PubChemData

Smile

C1C[NH+](CCC1C(=O)NCCN2CCOCC2)CC3=NC(=NO3)C4=CC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations