Geometry & MOs

Info

ID:	43139
PubChem CID:	10318905
Reduced:	BrNO3C20H20 (1)
Stoich.:	ABC3D20E20 (1)
Weight, g/mol:	403.05341
ΔH_f, kcal/mol:	-64.03
Dipole, Da:	1.72
IP(EA), eV:	-8.3(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4S,6R,6aS)-2,2-dimethyl-6-[2-(2-nitrophenyl)seleninylethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H]2[C@H]([C@@H]([C@H](O1)C3=CC=CC=C3)Br)N(C2=O)C4=CC=C(C=C4)OC

DOS

IR

Vibrations