Geometry & MOs

Info

ID:	121685
PubChem CID:	50776920
Reduced:	ClO4N5H14C17 (1)
Stoich.:	AB4C5D14E17 (1)
Weight, g/mol:	456.137988
ΔH_f, kcal/mol:	-37.35
Dipole, Da:	11.32
IP(EA), eV:	-9.37(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-fluorophenyl)-5-[[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide

Drug info:

PubChemData

Smile

CC(=O)OC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)N3C=NN=N3)Cl)OC

DOS

IR

Vibrations