Geometry & MOs

Info

ID:	141539
PubChem CID:	52892299
Reduced:	BrN2S2O4C17H25 (1)
Stoich.:	AB2C2D4E17F25 (1)
Weight, g/mol:	357.04499
ΔH_f, kcal/mol:	-149.71
Dipole, Da:	3.82
IP(EA), eV:	-8.81(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(3R)-1-ethylpiperidin-1-ium-3-yl] 4-bromo-3-nitrobenzoate

Drug info:

PubChemData

Smile

CCN1CCC[C@@H](C1)OC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br

DOS

IR

Vibrations