Geometry & MOs

Info

ID:	392073
PubChem CID:	135012582
Reduced:	O8C15H26 (1)
Stoich.:	A8B15C26 (1)
Weight, g/mol:	328.072907
ΔH_f, kcal/mol:	-385.69
Dipole, Da:	2.72
IP(EA), eV:	-10.02(0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2R)-2-nitro-1-(4-nitrophenyl)-2-propylsulfanylethyl] acetate

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]([C@H]([C@H]1[C@H](OC(O1)(C)C)[C@H]2COC(O2)(C)C)O)O

DOS

IR

Vibrations