Geometry & MOs

Info

ID:	393086
PubChem CID:	135019317
Reduced:	ON7H22C24 (1)
Stoich.:	AB7C22D24 (1)
Weight, g/mol:	325.188923
ΔH_f, kcal/mol:	159.31
Dipole, Da:	8.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.837319
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7aS)-3a-(5,5-dimethyl-1,3-dioxan-2-yl)-4,4-dimethoxy-2-methyl-3,7a-dihydro-1H-isoindol-5-one

Drug info:

PubChemData

Smile

C1CC[N+](=C(C2=CC=CC=C2)C(C3(C4=CC=CC=C4NC3=O)C(C#N)C#N)N=[N+]=[N-])CC1

DOS

IR

Vibrations