Geometry & MOs

Info

ID:	202621
PubChem CID:	79700710
Reduced:	BrFO2H14C17 (1)
Stoich.:	ABC2D14E17 (1)
Weight, g/mol:	291.11905
ΔH_f, kcal/mol:	-86.33
Dipole, Da:	5.21
IP(EA), eV:	-9.38(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid

Drug info:

PubChemData

Smile

C1CC2=C(C=CC(=C2)OCC3=CC(=CC(=C3)Br)F)C(=O)C1

DOS

IR

Vibrations