Geometry & MOs

Info

ID:

50295

PubChem CID:

12012811

Reduced:

IOSN2H18C23 (1)

Stoich.:

ABCD2E18F23 (1)

Weight, g/mol:

627.76759

ΔHf, kcal/mol:

86.44

Dipole, Da:

6.79

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752494

Charge, e:

 0

Chem-info

IUPAC name:

2-bromo-5-methyl-1-phenyl-2,3-dihydro-1H-[1,3]thiazino[3,2-a]quinazolin-5-ium-6-one;molecular bromine;bromide

Drug info:

PubChemData

Smile

C1C(C([N+]2=C(S1)N(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)C5=CC=CC=C5)I

DOS

IR

Vibrations