Geometry & MOs

Info

ID:	83898
PubChem CID:	49862290
Reduced:	SO2N4C19H22 (1)
Stoich.:	AB2C4D19E22 (1)
Weight, g/mol:	525.280298
ΔH_f, kcal/mol:	1.86
Dipole, Da:	2.45
IP(EA), eV:	-8.66(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide

Drug info:

PubChemData

Smile

C1CC(OC1)C(=O)N2C[C@@H]3[C@H](C2)C3CNC4=NC(=CS4)C5=CC=CC=N5

DOS

IR

Vibrations