Geometry & MOs

Info

ID:	417565
PubChem CID:	135102051
Reduced:	N3O4C20H29 (1)
Stoich.:	A3B4C20D29 (1)
Weight, g/mol:	315.219829
ΔH_f, kcal/mol:	-159.97
Dipole, Da:	4.29
IP(EA), eV:	-9.37(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2,5-dimethylphenyl)ethanone

Drug info:

PubChemData

Smile

CCOCC(=O)N1CCC(CC1)C(=O)N[C@H]2COC[C@H]2CC3=CC=NC=C3

DOS

IR

Vibrations