Geometry & MOs

Info

ID:	157186
PubChem CID:	56422369
Reduced:	BrSO3N4H19C20 (1)
Stoich.:	ABC3D4E19F20 (1)
Weight, g/mol:	413.186318
ΔH_f, kcal/mol:	-11.22
Dipole, Da:	8.76
IP(EA), eV:	-8.81(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6-pyrrolidin-1-ylpyridazine-3-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Br)C2=NC(=CS2)COC(=O)C3=NN=C(C=C3)N4CCCC4

DOS

IR

Vibrations