Geometry & MOs

Info

ID:	293218
PubChem CID:	117376763
Reduced:	NSO2C13H15 (1)
Stoich.:	ABC2D13E15 (1)
Weight, g/mol:	249.08235
ΔH_f, kcal/mol:	-36.62
Dipole, Da:	2.7
IP(EA), eV:	-8.4(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-3-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2(CCC2)N=C=O)SC

DOS

IR

Vibrations