Geometry & MOs

Info

ID:	387135
PubChem CID:	134984121
Reduced:	IrON2Cl5C12H15 (1)
Stoich.:	ABC2D5E12F15 (1)
Weight, g/mol:	331.13795
ΔH_f, kcal/mol:	60.77
Dipole, Da:	4.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 4.074826
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S)-2-[(3,3-dinitro-1-oxa-2-azaspiro[4.4]nonan-2-yl)oxy]cyclohexan-1-ol

Drug info:

PubChemData

Smile

CC#N.C1C=C[C@H]2[C@@H]1[C@@H]3C[C@H]2[C@H]([C@H]3N=O)Cl.Cl[Ir](Cl)(Cl)Cl

DOS

IR

Vibrations