Geometry & MOs

Info

ID:	85914
PubChem CID:	49880130
Reduced:	ClN2O6H20C22 (1)
Stoich.:	AB2C6D20E22 (1)
Weight, g/mol:	385.09551
ΔH_f, kcal/mol:	-168.47
Dipole, Da:	7.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

4-[(6-ethoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid;chloride

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations