Geometry & MOs

Info

ID:	242709
PubChem CID:	98461946
Reduced:	PO2N3H33C38 (1)
Stoich.:	AB2C3D33E38 (1)
Weight, g/mol:	354.121572
ΔH_f, kcal/mol:	71.91
Dipole, Da:	11.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.913857
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C4=C(N=C(O4)C5=CC=CC=C5)[P+](C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8

DOS

IR

Vibrations