Geometry & MOs

Info

ID:	85814
PubChem CID:	49879509
Reduced:	ClN2O3C20H20 (1)
Stoich.:	AB2C3D20E20 (1)
Weight, g/mol:	409.093065
ΔH_f, kcal/mol:	-40.42
Dipole, Da:	4.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

ethyl 2-methyl-4-[3-(trifluoromethyl)anilino]quinoline-6-carboxylate;chloride

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC2=C(C=C(N=C2C=C1)C)NC3=CC=C(C=C3)OC.[Cl-]

DOS

IR

Vibrations