Geometry & MOs

Info

ID:	413874
PubChem CID:	135086825
Reduced:	NSO3H11C15 (1)
Stoich.:	ABC3D11E15 (1)
Weight, g/mol:	299.098
ΔH_f, kcal/mol:	-5.07
Dipole, Da:	1.72
IP(EA), eV:	-8.64(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[2-(cyclohexen-1-yl)ethynyl]-2H-1,3-benzothiazole-3-carboxylate

Drug info:

PubChemData

Smile

COC(=O)N1C(SC2=CC=CC=C21)C#CC3=CC=CO3

DOS

IR

Vibrations