Geometry & MOs

Info

ID:

304901

PubChem CID:

124766291

Reduced:

N2O7C28H32 (1)

Stoich.:

A2B7C28D32 (1)

Weight, g/mol:

513.183062

ΔHf, kcal/mol:

-238.65

Dipole, Da:

10.26

IP(EA), eV:

 -9.04(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (4S)-4-(4-chlorophenyl)-6-[[(1S,5S)-3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CCC[C@]1([C@H]2[C@H]([C@H](N1)C3=C(C=C(C=C3)OC)OC)C(=O)N(C2=O)C4=CC=CC(=C4)C(=O)C)C(=O)OCC

DOS

IR

Vibrations