Geometry & MOs

Info

ID:	22682
PubChem CID:	598349
Reduced:	NOH8C10 (2)
Stoich.:	ABC8D10 (2)
Weight, g/mol:	316.121178
ΔH_f, kcal/mol:	70.96
Dipole, Da:	3.45
IP(EA), eV:	-8.85(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2,2-dimethyl-3-(2-phenylethynyl)aziridin-1-yl]isoindole-1,3-dione

Drug info:

PubChemData

Smile

CC1(C(N1N2C(=O)C3=CC=CC=C3C2=O)C#CC4=CC=CC=C4)C

DOS

IR

Vibrations