Geometry & MOs

Info

ID:	35117
PubChem CID:	7979339
Reduced:	NO3C22H30 (1)
Stoich.:	AB3C22D30 (1)
Weight, g/mol:	355.214744
ΔH_f, kcal/mol:	-81.09
Dipole, Da:	3.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753897
Charge, e:	0

Chem-info

IUPAC name:

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