Geometry & MOs

Info

ID:	175624
PubChem CID:	75929428
Reduced:	ClSO2N3C23H24 (1)
Stoich.:	ABC2D3E23F24 (1)
Weight, g/mol:	468.221106
ΔH_f, kcal/mol:	-26.01
Dipole, Da:	3.34
IP(EA), eV:	-8.98(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[1-[2-(4-ethylpiperazin-4-ium-1-yl)-5-fluorophenyl]ethyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide

Drug info:

PubChemData

Smile

CCCN(C(C)C(=O)NC1=CC=CC=C1)C(=O)CC2=CSC(=N2)C3=CC=CC=C3Cl

DOS

IR

Vibrations