Geometry & MOs

Info

ID:	375662
PubChem CID:	134220721
Reduced:	ON3C16H24 (1)
Stoich.:	AB3C16D24 (1)
Weight, g/mol:	525.97535
ΔH_f, kcal/mol:	6.23
Dipole, Da:	2.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.776121
Charge, e:	0

Chem-info

IUPAC name:

3-acetyl-2-[(5-benzoylpyridin-2-yl)methylsulfanyl]-8-bromo-5-chloro-1H-quinolin-4-one

Drug info:

PubChemData

Smile

CC(C)(C1=[N+](C=CN1C)C)OCC2=CC=C(C=C2)CN

DOS

IR

Vibrations