Geometry & MOs

Info

ID:	85918
PubChem CID:	49880210
Reduced:	ClN2O5H20C21 (1)
Stoich.:	AB2C5D20E21 (1)
Weight, g/mol:	429.121725
ΔH_f, kcal/mol:	-127.78
Dipole, Da:	16.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.142983
Charge, e:	-1

Chem-info

IUPAC name:

3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]-4-methylbenzoic acid;chloride

Drug info:

PubChemData

Smile

CCOC(=O)C1=CN=C2C(=C1NC3=C(C=CC(=C3)C(=O)O)C)C=CC=C2OC.[Cl-]

DOS

IR

Vibrations