Geometry & MOs

Info

ID:	38450
PubChem CID:	8083681
Reduced:	O2S2N5C18H23 (1)
Stoich.:	A2B2C5D18E23 (1)
Weight, g/mol:	304.087109
ΔH_f, kcal/mol:	3.32
Dipole, Da:	4.78
IP(EA), eV:	-8.74(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2R)-1-(2,5-dichlorophenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol

Drug info:

PubChemData

Smile

C[C@H](C(=O)N[C@](C)(C#N)C(C)C)SC1=NN=C(S1)NC2=CC(=CC=C2)OC

DOS

IR

Vibrations