Geometry & MOs

Info

ID:	84649
PubChem CID:	49869114
Reduced:	ClO3N5H10C13 (1)
Stoich.:	AB3C5D10E13 (1)
Weight, g/mol:	411.240959
ΔH_f, kcal/mol:	77.97
Dipole, Da:	3.06
IP(EA), eV:	-9.09(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1Cl)OC(=N2)CN3C=C(NN3)/C=C/C(=O)N=O

DOS

IR

Vibrations