Geometry & MOs

Info

ID:	85940
PubChem CID:	49880345
Reduced:	ClF3N3O3H18C21 (1)
Stoich.:	AB3C3D3E18F21 (1)
Weight, g/mol:	464.135264
ΔH_f, kcal/mol:	-184.06
Dipole, Da:	8.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.792383
Charge, e:	-1

Chem-info

IUPAC name:

4-[4-(4-methylpiperidin-1-yl)anilino]-8-(trifluoromethyl)quinoline-3-carboxylic acid;chloride

Drug info:

PubChemData

Smile

C1COCCN1C2=CC=C(C=C2)NC3=C4C=CC=C(C4=NC=C3C(=O)O)C(F)(F)F.[Cl-]

DOS

IR

Vibrations