Geometry & MOs

Info

ID:	385602
PubChem CID:	134979528
Reduced:	NO3C9H13 (1)
Stoich.:	AB3C9D13 (1)
Weight, g/mol:	341.103
ΔH_f, kcal/mol:	-25.04
Dipole, Da:	5.13
IP(EA), eV:	-10.04(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3S,4R,5R)-5-(2-chlorophenyl)-3-(methoxymethoxymethyl)-2-methyl-4-nitrocyclohexan-1-one

Drug info:

PubChemData

Smile

COC[C@@H]1[C@H]2C[C@@H]([C@@H]1C=C2)[N+](=O)[O-]

DOS

IR

Vibrations