Geometry & MOs

Info

ID:	393356
PubChem CID:	135020273
Reduced:	N2O4C6H11 (1)
Stoich.:	A2B4C6D11 (1)
Weight, g/mol:	481.257671
ΔH_f, kcal/mol:	-142.28
Dipole, Da:	3.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757581
Charge, e:	0

Chem-info

IUPAC name:

(2R,3S,4R,5S)-2-(azidomethyl)-4-[(1S,2S)-2-hydroxy-1,2-diphenylethoxy]-3-(2-hydroxy-4-methoxybutyl)-5-methylcyclohexan-1-one

Drug info:

PubChemData

Smile

CCOC(=O)N/N=C(\[O-])/OCC

DOS

IR

Vibrations