Geometry & MOs

Info

ID:	421781
PubChem CID:	135116604
Reduced:	NO4C21H31 (1)
Stoich.:	AB4C21D31 (1)
Weight, g/mol:	401.150619
ΔH_f, kcal/mol:	-164.32
Dipole, Da:	4.79
IP(EA), eV:	-8.4(0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[5-(4-chlorophenyl)-3-(2-methoxyethylamino)-1,2-oxazol-4-yl]methanone

Drug info:

PubChemData

Smile

CC(C)(C(=O)N1CCC[C@]2(C1)CCC[C@H]2OC)OC3=CC=CC=C3OC

DOS

IR

Vibrations