Geometry & MOs

Info

ID:	441598
PubChem CID:	135236613
Reduced:	ClFS2N4O5H28C31 (1)
Stoich.:	ABC2D4E5F28G31 (1)
Weight, g/mol:	516.085674
ΔH_f, kcal/mol:	-138.81
Dipole, Da:	2.99
IP(EA), eV:	-8.64(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-3-(dithiolan-3-yl)propanamide

Drug info:

PubChemData

Smile

C1C(CSS1)CC(=O)NC2=C(C=C3C(=C2)C(=C(C=N3)C#N)NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl)OCC(CO)O

DOS

IR

Vibrations