Geometry & MOs

Info

ID:	52221
PubChem CID:	12015026
Reduced:	BrON3H12C16 (1)
Stoich.:	ABC3D12E16 (1)
Weight, g/mol:	317.152812
ΔH_f, kcal/mol:	67.48
Dipole, Da:	9.43
IP(EA), eV:	-8.34(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-phenylspiro[5H-[1,2,4]triazolo[1,5-b]isoquinoline-10,4'-oxane]

Drug info:

PubChemData

Smile

C1C2=CC=CC=C2CN3C1=N/C(=C/4\C=C(C=CC4=O)Br)/N3

DOS

IR

Vibrations