Geometry & MOs

Info

ID:	335238
PubChem CID:	127254099
Reduced:	NO4C21H31 (1)
Stoich.:	AB4C21D31 (1)
Weight, g/mol:	379.178358
ΔH_f, kcal/mol:	-179.12
Dipole, Da:	4.68
IP(EA), eV:	-8.41(0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone

Drug info:

PubChemData

Smile

CCCC(=O)N1CCC2(CCCCC2[C@@H]1C3=C(C=CC(=C3)OC)OC)O

DOS

IR

Vibrations