Geometry & MOs

Info

ID:	176933
PubChem CID:	76114755
Reduced:	SF2N3O7H25C31 (1)
Stoich.:	AB2C3D7E25F31 (1)
Weight, g/mol:	305.108565
ΔH_f, kcal/mol:	-176.21
Dipole, Da:	5.41
IP(EA), eV:	-9.42(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-butanoyl-8-(2-methylsulfanylethoxy)-3H-quinolin-4-one

Drug info:

PubChemData

Smile

CC(=O)OCC1=C(N2C(C(C2=O)(C(F)F)N=CC3=CC=C(C=C3)[N+](=O)[O-])SC1)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations