Geometry & MOs

Info

ID:	53000
PubChem CID:	14709376
Reduced:	OSN2C12H20 (1)
Stoich.:	ABC2D12E20 (1)
Weight, g/mol:	431.04973
ΔH_f, kcal/mol:	-63.36
Dipole, Da:	5.98
IP(EA), eV:	-8.47(0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-4-one;methyl sulfate

Drug info:

PubChemData

Smile

CN1C(=S)NC2(CCCC2)C3C1(CCC3)O

DOS

IR

Vibrations