Geometry & MOs

Info

ID:	85939
PubChem CID:	49880343
Reduced:	ClN2F3O3H11C17 (1)
Stoich.:	AB2C3D3E11F17 (1)
Weight, g/mol:	452.098879
ΔH_f, kcal/mol:	-220.52
Dipole, Da:	9.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.057874
Charge, e:	-1

Chem-info

IUPAC name:

4-(4-morpholin-4-ylanilino)-8-(trifluoromethyl)quinoline-3-carboxylic acid;chloride

Drug info:

PubChemData

Smile

C1=CC2=C(C(=CN=C2C(=C1)C(F)(F)F)C(=O)O)NC3=CC=C(C=C3)O.[Cl-]

DOS

IR

Vibrations