Geometry & MOs

Info

ID:	49088
PubChem CID:	11528697
Reduced:	BrNOH8C9 (1)
Stoich.:	ABCD8E9 (1)
Weight, g/mol:	226.084124
ΔH_f, kcal/mol:	12.31
Dipole, Da:	5.61
IP(EA), eV:	-9.03(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2S,3S,6S,8R,10R)-5,7,9-trioxatetracyclo[6.3.1.02,6.03,10]dodecan-3-yl] acetate

Drug info:

PubChemData

Smile

C1CN2C(=CC=C2C(=C1)Br)C=O

DOS

IR

Vibrations