Geometry & MOs

Info

ID:	85917
PubChem CID:	49880200
Reduced:	ClO2N5C21H25 (1)
Stoich.:	AB2C5D21E25 (1)
Weight, g/mol:	415.106074
ΔH_f, kcal/mol:	91.45
Dipole, Da:	10.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;chloride

Drug info:

PubChemData

Smile

CCN(CC)CCCNC1=NC(=NC2=CC=CC=C21)C3=CC=C(C=C3)[N+](=O)[O-].[Cl-]

DOS

IR

Vibrations