Geometry & MOs

Info

ID:	134140
PubChem CID:	51651337
Reduced:	O2N5C26H32 (1)
Stoich.:	A2B5C26D32 (1)
Weight, g/mol:	301.142641
ΔH_f, kcal/mol:	47.54
Dipole, Da:	4.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.018540
Charge, e:	0

Chem-info

IUPAC name:

2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methylpyridin-2-yl)acetamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NN(C=C2C[NH+]3CCN(CC3)CC(=O)NCC=C)C4=CC=CC=C4

DOS

IR

Vibrations