Geometry & MOs

Info

ID:	372996
PubChem CID:	131308400
Reduced:	ClN2O3C9H9 (1)
Stoich.:	AB2C3D9E9 (1)
Weight, g/mol:	222.082684
ΔH_f, kcal/mol:	-33.88
Dipole, Da:	2.95
IP(EA), eV:	-9.64(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6-methoxy-7-methyl-1,3-benzothiazol-2-yl)ethanamine

Drug info:

PubChemData

Smile

C1[C@H](COC2=CC(=CC(=C21)[N+](=O)[O-])Cl)N

DOS

IR

Vibrations