Geometry & MOs

Info

ID:	442404
PubChem CID:	135251878
Reduced:	SO5N7C29H29 (1)
Stoich.:	AB5C7D29E29 (1)
Weight, g/mol:	488.054374
ΔH_f, kcal/mol:	-40.51
Dipole, Da:	6.8
IP(EA), eV:	-8.38(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]dithiolane-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)(OCCC1=CC=C(C=C1)OC)OC(=O)N2C=C(C=N2)C3=NC(=CS3)C(=O)NC4=CN(N=C4C5=CC=CC=N5)C

DOS

IR

Vibrations