Geometry & MOs

Info

ID:	297228
PubChem CID:	117613609
Reduced:	NO3C9H19 (1)
Stoich.:	AB3C9D19 (1)
Weight, g/mol:	535.133459
ΔH_f, kcal/mol:	-167.46
Dipole, Da:	4.49
IP(EA), eV:	-9.87(0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4R,7S,7aR,12bS)-9-acetyloxy-3-(3-acetylsulfanylpropylsulfonyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

Drug info:

PubChemData

Smile

CCCNC(=O)[C@@H]([C@H](C(C)C)O)O

DOS

IR

Vibrations