Geometry & MOs

Info

ID:	142734
PubChem CID:	53082760
Reduced:	OSF3N5H18C21 (1)
Stoich.:	ABC3D5E18F21 (1)
Weight, g/mol:	483.136511
ΔH_f, kcal/mol:	-92.15
Dipole, Da:	6.54
IP(EA), eV:	-9.2(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[[2-[(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CC(C)C1=NN=C2N1C3=CC=CC=C3N=C2SCC(=O)NC4=CC=CC=C4C(F)(F)F

DOS

IR

Vibrations