Geometry & MOs

Info

ID:	35116
PubChem CID:	7979337
Reduced:	NO2C23H32 (1)
Stoich.:	AB2C23D32 (1)
Weight, g/mol:	356.222569
ΔH_f, kcal/mol:	-43.31
Dipole, Da:	1.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754569
Charge, e:	1

Chem-info

IUPAC name:

(3S)-1-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]piperidin-1-ium-3-ol

Drug info:

PubChemData

Smile

C[C@H]1CCC[NH+](C1)C[C@@H](CO[C@H](C2=CC=CC=C2)C3=CC=CC=C3C)O

DOS

IR

Vibrations