Geometry & MOs

Info

ID:	68345
PubChem CID:	46508227
Reduced:	F3O3N5H16C19 (1)
Stoich.:	A3B3C5D16E19 (1)
Weight, g/mol:	485.167474
ΔH_f, kcal/mol:	-156.27
Dipole, Da:	10.69
IP(EA), eV:	-9.57(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

Drug info:

PubChemData

Smile

CC1=C(C(=NC2=NC(=NN12)C(F)(F)F)C)CC(=O)OCCOC3=CC=C(C=C3)C#N

DOS

IR

Vibrations