Geometry & MOs

Info

ID:	68367
PubChem CID:	46508272
Reduced:	NO4C21H21 (1)
Stoich.:	AB4C21D21 (1)
Weight, g/mol:	428.086303
ΔH_f, kcal/mol:	-102.17
Dipole, Da:	3.96
IP(EA), eV:	-8.79(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-chlorophenoxy)ethyl 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=CC=CC=C12)COC)C(=O)OCCOC3=CC=CC=C3

DOS

IR

Vibrations