Geometry & MOs

Info

ID:	50283
PubChem CID:	12012799
Reduced:	BrOSN2C12H12 (1)
Stoich.:	ABCD2E12F12 (1)
Weight, g/mol:	993.4939
ΔH_f, kcal/mol:	-11.3
Dipole, Da:	3.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771686
Charge, e:	0

Chem-info

IUPAC name:

1-(iodomethyl)-4-methyl-1,2-dihydro-[1,3]thiazolo[3,2-a]quinazolin-4-ium-5-one;molecular iodine;iodide

Drug info:

PubChemData

Smile

C[N+]1=C2N(C(CS2)CBr)C3=CC=CC=C3C1=O

DOS

IR

Vibrations