Geometry & MOs

Info

ID:	421925
PubChem CID:	135116854
Reduced:	O2N3C19H29 (1)
Stoich.:	A2B3C19D29 (1)
Weight, g/mol:	322.144806
ΔH_f, kcal/mol:	-71.57
Dipole, Da:	5.72
IP(EA), eV:	-8.44(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,7R,7aR)-N-(3-chlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)C(=O)C3=CC(=CC=C3)N(C)C)CO

DOS

IR

Vibrations