Geometry & MOs

Info

ID:	303884
PubChem CID:	124490623
Reduced:	BrSN2O3H11C14 (1)
Stoich.:	ABC2D3E11F14 (1)
Weight, g/mol:	275.098
ΔH_f, kcal/mol:	-48.01
Dipole, Da:	1.3
IP(EA), eV:	-9.05(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

COC(=O)[C@H]1C2=CN=C(N=C2C3=C(O1)C=CC(=C3)Br)SC

DOS

IR

Vibrations