Geometry & MOs

Info

ID:	141540
PubChem CID:	52892332
Reduced:	BrN2O4C14H18 (1)
Stoich.:	AB2C4D14E18 (1)
Weight, g/mol:	337.139961
ΔH_f, kcal/mol:	-52.16
Dipole, Da:	8.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755213
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations