Geometry & MOs

Info

ID:	83561
PubChem CID:	49857900
Reduced:	NO6C17H17 (1)
Stoich.:	AB6C17D17 (1)
Weight, g/mol:	426.157957
ΔH_f, kcal/mol:	-173.03
Dipole, Da:	4.03
IP(EA), eV:	-8.98(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2S)-4-[4-(6-propan-2-yloxypyridin-3-yl)oxyphenyl]but-3-yn-2-yl]isoindole-1,3-dione

Drug info:

PubChemData

Smile

COC(=O)C(C(=O)OC)OC1=NC=C(C=C1)OCC2=CC=CC=C2

DOS

IR

Vibrations