Geometry & MOs

Info

ID:	375701
PubChem CID:	134220860
Reduced:	SN2O8C41H82 (1)
Stoich.:	AB2C8D41E82 (1)
Weight, g/mol:	456.93505
ΔH_f, kcal/mol:	-511.47
Dipole, Da:	3.57
IP(EA), eV:	-9.1(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CSC1C(C(C(C(O1)COCCCCCCN)O)O)O)[C@@H]([C@@H](C)O)O

DOS

IR

Vibrations