Geometry & MOs

Info

ID:	231322
PubChem CID:	87573475
Reduced:	OCl2N3C17H17 (1)
Stoich.:	AB2C3D17E17 (1)
Weight, g/mol:	376.99465
ΔH_f, kcal/mol:	29.35
Dipole, Da:	8.82
IP(EA), eV:	-9.24(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2H-1,3-benzothiazol-2-ylium-1-yl)butyl acetate;iodide

Drug info:

PubChemData

Smile

CNC1(CC1)COC2=CC(=C(N=C2)Cl)C3=CC=CC(=C3)C#N.Cl

DOS

IR

Vibrations