Geometry & MOs

Info

ID:	127827
PubChem CID:	51018759
Reduced:	BrO3C7H9 (2)
Stoich.:	AB3C7D9 (2)
Weight, g/mol:	480.196862
ΔH_f, kcal/mol:	-226.84
Dipole, Da:	2.02
IP(EA), eV:	-10.02(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,5S)-3-[4-[(1S,5S)-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl]butyl]-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1C[C@@]2([C@](C(=O)[C@@]1(C2(OC)OC)Br)(CC=C)O)Br

DOS

IR

Vibrations