Geometry & MOs

Info

ID:	27476
PubChem CID:	821526
Reduced:	ClN2O2H11C13 (1)
Stoich.:	AB2C2D11E13 (1)
Weight, g/mol:	299.152144
ΔH_f, kcal/mol:	-29.01
Dipole, Da:	4.84
IP(EA), eV:	-9.01(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7aS)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C(=O)NC2=C(N=CC=C2)Cl

DOS

IR

Vibrations