Geometry & MOs

Info

ID:	83384
PubChem CID:	49857523
Reduced:	NOC9H9 (2)
Stoich.:	ABC9D9 (2)
Weight, g/mol:	194.084398
ΔH_f, kcal/mol:	-6.06
Dipole, Da:	2.14
IP(EA), eV:	-8.92(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-pyridin-4-ylethynyl)aniline

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations