Geometry & MOs

Info

ID:	429613
PubChem CID:	135169662
Reduced:	F3N3O4H10C15 (1)
Stoich.:	A3B3C4D10E15 (1)
Weight, g/mol:	506.142656
ΔH_f, kcal/mol:	-180.42
Dipole, Da:	5.77
IP(EA), eV:	-9.66(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[6-(1,5-dihydrotriazol-2-yl)-5-ethynyl-2-methylpyridin-3-yl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CC=C2[N+](=O)[O-])N=C(/C(=C\N)/C(=O)O)C(F)(F)F

DOS

IR

Vibrations