Geometry & MOs

Info

ID:	80813
PubChem CID:	49846184
Reduced:	NaF3O3N5H19C20 (1)
Stoich.:	AB3C3D5E19F20 (1)
Weight, g/mol:	495.117667
ΔH_f, kcal/mol:	-211.39
Dipole, Da:	3.07
IP(EA), eV:	-9.79(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2R,3R)-3-[5-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxyacetic acid

Drug info:

PubChemData

Smile

C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)OCCCC(=O)[O-].[Na+]

DOS

IR

Vibrations