Geometry & MOs

Info

ID:	303886
PubChem CID:	124490659
Reduced:	NSO2C15H17 (1)
Stoich.:	ABC2D15E17 (1)
Weight, g/mol:	253.023121
ΔH_f, kcal/mol:	-60.4
Dipole, Da:	1.55
IP(EA), eV:	-9.13(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropanoic acid

Drug info:

PubChemData

Smile

COC(=O)[C@H]1CCCC[C@@H]1C2=NC3=CC=CC=C3S2

DOS

IR

Vibrations