Geometry & MOs

Info

ID:	85913
PubChem CID:	49880109
Reduced:	ClO2N5C19H19 (1)
Stoich.:	AB2C5D19E19 (1)
Weight, g/mol:	443.100989
ΔH_f, kcal/mol:	109.38
Dipole, Da:	9.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750025
Charge, e:	-1

Chem-info

IUPAC name:

3-[[3,6-bis(ethoxycarbonyl)quinolin-4-yl]amino]benzoic acid;chloride

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=NC(=NC3=CC=CC=C32)C4=CC=C(C=C4)[N+](=O)[O-].[Cl-]

DOS

IR

Vibrations