Geometry & MOs

Info

ID:	141543
PubChem CID:	52892420
Reduced:	N2O6C16H21 (1)
Stoich.:	A2B6C16D21 (1)
Weight, g/mol:	336.132136
ΔH_f, kcal/mol:	-137.94
Dipole, Da:	4.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755287
Charge, e:	0

Chem-info

IUPAC name:

3-O-[(3R)-1-ethylpiperidin-3-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

Drug info:

PubChemData

Smile

CC[NH+]1CCC[C@H](C1)OC(=O)C2=CC(=CC(=C2)C(=O)OC)[N+](=O)[O-]

DOS

IR

Vibrations