Geometry & MOs

Info

ID:	416040
PubChem CID:	135089045
Reduced:	FOCl2N2H19C21 (1)
Stoich.:	ABC2D2E19F21 (1)
Weight, g/mol:	284.127326
ΔH_f, kcal/mol:	-38.22
Dipole, Da:	2.07
IP(EA), eV:	-9.07(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyridine-4-carbonitrile

Drug info:

PubChemData

Smile

C1[C@H]([C@@H](CN1CC2=C(C=CC(=C2Cl)Cl)F)O)CC3=CC=NC4=CC=CC=C34

DOS

IR

Vibrations