Geometry & MOs

Info

ID:	302372
PubChem CID:	124361482
Reduced:	NSO6C17H19 (1)
Stoich.:	ABC6D17E19 (1)
Weight, g/mol:	369.157623
ΔH_f, kcal/mol:	-240.56
Dipole, Da:	7.6
IP(EA), eV:	-8.78(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(C(=O)OC2=C1C=CC(=C2)O)CC(=O)N[C@H](CCSC)C(=O)O

DOS

IR

Vibrations