Geometry & MOs

Info

ID:	49462
PubChem CID:	11533056
Reduced:	F3N4O5H21C22 (1)
Stoich.:	A3B4C5D21E22 (1)
Weight, g/mol:	478.141674
ΔH_f, kcal/mol:	-257.28
Dipole, Da:	13.49
IP(EA), eV:	-9.19(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-fluoro-4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline

Drug info:

PubChemData

Smile

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)OC(F)F)N4CCC(C4)C(C5=NC=CO5)N)F)C(=O)O

DOS

IR

Vibrations