Geometry & MOs

Info

ID:	68349
PubChem CID:	46508234
Reduced:	O3F4N4H16C18 (1)
Stoich.:	A3B4C4D16E18 (1)
Weight, g/mol:	463.183124
ΔH_f, kcal/mol:	-229.54
Dipole, Da:	5.99
IP(EA), eV:	-9.32(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[benzyl(propan-2-yl)amino]-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=CC=C3F

DOS

IR

Vibrations