Geometry & MOs

Info

ID:	190133
PubChem CID:	77959459
Reduced:	ON6H24C30 (1)
Stoich.:	AB6C24D30 (1)
Weight, g/mol:	319.120843
ΔH_f, kcal/mol:	143.67
Dipole, Da:	3.92
IP(EA), eV:	-9.22(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-oxo-6-(2-phenylethynyl)-1H-isoindol-2-yl]butanoic acid

Drug info:

PubChemData

Smile

CNC(C1=CC=C(C=C1)C#N)(C2=CC3=C(C=C2)N(C(=O)C=C3C4=CC=CC(=C4)C#N)C)C5=CN=CN5C

DOS

IR

Vibrations