Geometry & MOs

Info

ID:	396243
PubChem CID:	135027855
Reduced:	BrON3H16C21 (1)
Stoich.:	ABC3D16E21 (1)
Weight, g/mol:	371.126991
ΔH_f, kcal/mol:	90.49
Dipole, Da:	6.16
IP(EA), eV:	-9.1(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-(1,3-benzodioxol-5-yl)-2-(6-methoxyquinolin-2-yl)ethyl]propanedinitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(CC2=NC3=C(C=C2)C=C(C=C3)Br)C(C#N)C#N

DOS

IR

Vibrations