Geometry & MOs

Info

ID:	84632
PubChem CID:	49868962
Reduced:	ClON3C16H18 (1)
Stoich.:	ABC3D16E18 (1)
Weight, g/mol:	327.147058
ΔH_f, kcal/mol:	1.13
Dipole, Da:	3.14
IP(EA), eV:	-8.8(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4R,4aR,7aR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)C2=NC(=NC=C2)NC3CCCC3

DOS

IR

Vibrations