Geometry & MOs

Info

ID:	83380
PubChem CID:	49857518
Reduced:	NOC9H9 (2)
Stoich.:	ABC9D9 (2)
Weight, g/mol:	194.084398
ΔH_f, kcal/mol:	-5.68
Dipole, Da:	3.52
IP(EA), eV:	-8.79(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-pyridin-3-ylethynyl)aniline

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1=CC=CC=C1C#CC2=CN=CC=C2

DOS

IR

Vibrations