Geometry & MOs

Info

ID:	218066
PubChem CID:	85088812
Reduced:	N3O6C22H23 (1)
Stoich.:	A3B6C22D23 (1)
Weight, g/mol:	425.183838
ΔH_f, kcal/mol:	-21.48
Dipole, Da:	1.96
IP(EA), eV:	-8.0(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4a-acetyloxy-9-methoxy-3-prop-2-enyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1[N+](=O)[O-])C=CC(=CN2CCCC2)C3=C(C(=CC=C3)OC)[N+](=O)[O-]

DOS

IR

Vibrations