Geometry & MOs

Info

ID:	442413
PubChem CID:	135251923
Reduced:	ClFS2N4O5H30C33 (1)
Stoich.:	ABC2D4E5F30G33 (1)
Weight, g/mol:	576.176203
ΔH_f, kcal/mol:	-149.65
Dipole, Da:	9.65
IP(EA), eV:	-8.76(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzylsulfanyl-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]hexanamide

Drug info:

PubChemData

Smile

CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)C#N)NC(=O)C(CSC(=O)C)CSC(=O)C

DOS

IR

Vibrations