Geometry & MOs

Info

ID:	57570
PubChem CID:	22425494
Reduced:	NSCl2F2O3H17C25 (1)
Stoich.:	ABC2D2E3F17G25 (1)
Weight, g/mol:	519.027426
ΔH_f, kcal/mol:	-142.3
Dipole, Da:	4.53
IP(EA), eV:	-8.73(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=C(C2=CC=CC=C2N=C1SCC3=C(C=C(C=C3)F)Cl)OCC4=C(C=CC=C4Cl)F

DOS

IR

Vibrations