Geometry & MOs

Info

ID:	35124
PubChem CID:	7979348
Reduced:	NO3C22H30 (1)
Stoich.:	AB3C22D30 (1)
Weight, g/mol:	354.243304
ΔH_f, kcal/mol:	-79.54
Dipole, Da:	1.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754286
Charge, e:	1

Chem-info

IUPAC name:

(2S)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol

Drug info:

PubChemData

Smile

CC1=CC=CC=C1[C@H](C2=CC=CC=C2)OC[C@@H](C[NH+]3CCC[C@@H](C3)O)O

DOS

IR

Vibrations