Geometry & MOs

Info

ID:	50297
PubChem CID:	12012813
Reduced:	BrOSN2H16C18 (1)
Stoich.:	ABCD2E16F18 (1)
Weight, g/mol:	1069.5252
ΔH_f, kcal/mol:	22.08
Dipole, Da:	3.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769605
Charge, e:	0

Chem-info

IUPAC name:

2-iodo-5-methyl-1-phenyl-2,3-dihydro-1H-[1,3]thiazino[3,2-a]quinazolin-5-ium-6-one;molecular iodine;iodide

Drug info:

PubChemData

Smile

C[N+]1=C2N(C(C(CS2)Br)C3=CC=CC=C3)C4=CC=CC=C4C1=O

DOS

IR

Vibrations