Geometry & MOs

Info

ID:	85542
PubChem CID:	49876694
Reduced:	ClSN2C24H30 (1)
Stoich.:	ABC2D24E30 (1)
Weight, g/mol:	544.97651
ΔH_f, kcal/mol:	50.92
Dipole, Da:	1.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750049
Charge, e:	-1

Chem-info

IUPAC name:

2-[2-(4-iodophenyl)-6-nitro-4-phenylquinolin-3-yl]acetic acid;chloride

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)NC2=NC(=C(S2)C)C3=C(C=C(C=C3)C(C)C)C(C)C.[Cl-]

DOS

IR

Vibrations