Geometry & MOs

Info

ID:	441592
PubChem CID:	135236602
Reduced:	SN5O7C32H35 (1)
Stoich.:	AB5C7D32E35 (1)
Weight, g/mol:	502.070024
ΔH_f, kcal/mol:	-198.24
Dipole, Da:	7.14
IP(EA), eV:	-9.32(-1.28)
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]-2-(dithiolan-3-yl)acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC(=O)C(CCC2=CC(=CC=C2)C=C3C(=O)N(C(=O)S3)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)C4=NOC(=C4)C

DOS

IR

Vibrations