Geometry & MOs

Info

ID:	299080
PubChem CID:	117670605
Reduced:	OSN3H13C17 (1)
Stoich.:	ABC3D13E17 (1)
Weight, g/mol:	427.235873
ΔH_f, kcal/mol:	48.03
Dipole, Da:	2.39
IP(EA), eV:	-8.62(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[(4aR,7aR,12bS)-3,7a-dimethyl-7-oxo-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]ethyl 2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N3C(=NC(=C)N(C3=O)C4=CC=CC=C4)S2

DOS

IR

Vibrations