Geometry & MOs

Info

ID:	318403
PubChem CID:	126651130
Reduced:	INF3O4H9C10 (1)
Stoich.:	ABC3D4E9F10 (1)
Weight, g/mol:	414.089496
ΔH_f, kcal/mol:	-289.96
Dipole, Da:	4.4
IP(EA), eV:	-10.02(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-5-(5-cyclopropyloxy-2-fluorophenyl)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CNC(=O)O)I.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations