Geometry & MOs

Info

ID:	298690
PubChem CID:	117653991
Reduced:	BrOF4H9C12 (1)
Stoich.:	ABC4D9E12 (1)
Weight, g/mol:	419.14051
ΔH_f, kcal/mol:	-202.93
Dipole, Da:	1.86
IP(EA), eV:	-8.85(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]propyl]-1,2,4-triazole-3-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC=C2O.C(C(F)(F)Br)(F)F

DOS

IR

Vibrations