Geometry & MOs

Info

ID:	396503
PubChem CID:	135028596
Reduced:	NO9C21H35 (1)
Stoich.:	AB9C21D35 (1)
Weight, g/mol:	445.231182
ΔH_f, kcal/mol:	-345.61
Dipole, Da:	3.81
IP(EA), eV:	-10.25(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R,2R,3S,4R,5R)-2-(2,2-diethoxyethyl)-5-ethyl-4-(4-methoxy-4-oxobutyl)-3-nitro-6-oxocyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CC/C(=C\CCCC(=O)OC)/C(=O)C([C@@H](CC(OCC)OCC)C[N+](=O)[O-])C(=O)OC

DOS

IR

Vibrations