Geometry & MOs

Info

ID:	68342
PubChem CID:	46508223
Reduced:	BrN2O4C20H21 (1)
Stoich.:	AB2C4D20E21 (1)
Weight, g/mol:	471.092116
ΔH_f, kcal/mol:	-122.95
Dipole, Da:	5.72
IP(EA), eV:	-8.67(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)CCNC(=O)C2CC(=O)NC3=CC=CC=C23)Br)OC

DOS

IR

Vibrations