Geometry & MOs

Info

ID:

17320

PubChem CID:

492878

Reduced:

N4O5C35H40 (1)

Stoich.:

A4B5C35D40 (1)

Weight, g/mol:

596.29987

ΔHf, kcal/mol:

-28.35

Dipole, Da:

8.73

IP(EA), eV:

 -8.71(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4-nitrophenyl)methyl N-[1-[[(2S,3aS,4S)-2,4-diphenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-5-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

Drug info:

PubChemData

Smile

C=CCN(C1CCN(CC1)CC2CN3[C@H]([C@@H]2C4=CC=CC=C4)C[C@H](O3)C5=CC=CC=C5)C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-]

DOS

IR

Vibrations