Geometry & MOs

Info

ID:	318124
PubChem CID:	126649057
Reduced:	FON3H5C7 (2)
Stoich.:	ABC3D5E7 (2)
Weight, g/mol:	441.166171
ΔH_f, kcal/mol:	-32.36
Dipole, Da:	5.31
IP(EA), eV:	-9.04(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)pyridin-3-yl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1OC(F)F)COC2=CC(=NC3=NNN=C23)N)C#N

DOS

IR

Vibrations