Geometry & MOs

Info

ID:	3974
PubChem CID:	10516
Reduced:	N2O4C23H30 (1)
Stoich.:	A2B4C23D30 (1)
Weight, g/mol:	398.220557
ΔH_f, kcal/mol:	-111.73
Dipole, Da:	3.39
IP(EA), eV:	-8.52(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

Drug info:

PubChemData

Smile

CN1CC[C@]23[C@@H]4[C@H](C=CC2[C@@H]1CC5=C3C(=C(C=C5)OCCN6CCOCC6)O4)O

DOS

IR

Vibrations