Geometry & MOs

Info

ID:	138038
PubChem CID:	52302307
Reduced:	FN2O2C21H25 (1)
Stoich.:	AB2C2D21E25 (1)
Weight, g/mol:	449.98984
ΔH_f, kcal/mol:	-91.61
Dipole, Da:	4.77
IP(EA), eV:	-8.46(0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-3-[1-(3-bromophenyl)triazol-4-yl]-3-oxo-2-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanenitrile

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1F)N2CCC(CC2)C(=O)NC3=CC=CC=C3OC

DOS

IR

Vibrations