Geometry & MOs

Info

ID:	15056
PubChem CID:	428199
Reduced:	N2S2O4C10H15 (1)
Stoich.:	A2B2C4D10E15 (1)
Weight, g/mol:	291.047324
ΔH_f, kcal/mol:	-146.93
Dipole, Da:	7.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768889
Charge, e:	1

Chem-info

IUPAC name:

2,3-dimethyl-1,3-benzothiazol-3-ium-6-amine;methyl hydrogen sulfate

Drug info:

PubChemData

Smile

CC1=[N+](C2=C(S1)C=C(C=C2)N)C.COS(=O)(=O)O

DOS

IR

Vibrations