Geometry & MOs

Info

ID:

84872

PubChem CID:

49870450

Reduced:

NO5C29H35 (1)

Stoich.:

AB5C29D35 (1)

Weight, g/mol:

490.283158

ΔHf, kcal/mol:

-162.39

Dipole, Da:

5.48

IP(EA), eV:

 -9.43(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S)-3-[(1S)-1-[4-[2-(4-hydroxy-1-methylpiperidin-4-yl)ethynyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=C(C=C1)C#CC2(CCOCC2)O)N3CC[C@](OC3=O)(CC(C)(C)O)C4=CC=CC=C4

DOS

IR

Vibrations