Geometry & MOs

Info

ID:	134439
PubChem CID:	51696329
Reduced:	NO3C21H36 (1)
Stoich.:	AB3C21D36 (1)
Weight, g/mol:	349.261694
ΔH_f, kcal/mol:	-123.35
Dipole, Da:	2.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754685
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](C[NH+](C1)C[C@@H](COCCOC2=CC=C(C=C2)C(C)C)O)C

DOS

IR

Vibrations