Geometry & MOs

Info

ID:	122131
PubChem CID:	50795964
Reduced:	ClO3N5C25H26 (1)
Stoich.:	AB3C5D25E26 (1)
Weight, g/mol:	487.233188
ΔH_f, kcal/mol:	-36.36
Dipole, Da:	8.78
IP(EA), eV:	-8.99(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(4-ethoxyphenyl)-3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C=CN3C(=NN=C3C2=O)CCCC(=O)NCCC4=CC=C(C=C4)Cl

DOS

IR

Vibrations