Geometry & MOs

Info

ID:	314912
PubChem CID:	126623959
Reduced:	ClF2N3O3H10C13 (1)
Stoich.:	AB2C3D3E10F13 (1)
Weight, g/mol:	310.105288
ΔH_f, kcal/mol:	-153.82
Dipole, Da:	8.08
IP(EA), eV:	-10.26(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid

Drug info:

PubChemData

Smile

C1[C@H](CN([C@@H]1C2=NN=C(O2)C3=C(C(=CC=C3)Cl)F)C(=O)O)F

DOS

IR

Vibrations