Geometry & MOs

Info

ID:	399670
PubChem CID:	135041615
Reduced:	NSO3C13H15 (1)
Stoich.:	ABC3D13E15 (1)
Weight, g/mol:	225.136493
ΔH_f, kcal/mol:	-76.2
Dipole, Da:	3.57
IP(EA), eV:	-9.24(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,7aR)-5,5-dimethoxy-2,6-dimethyl-1,3,3a,7a-tetrahydroisoindol-4-one

Drug info:

PubChemData

Smile

CC(C)CC1=NC=C(S1)C2=CC=C(O2)C(=O)OC

DOS

IR

Vibrations