Geometry & MOs

Info

ID:	39049
PubChem CID:	8138426
Reduced:	SO2N3C14H15 (1)
Stoich.:	AB2C3D14E15 (1)
Weight, g/mol:	409.109627
ΔH_f, kcal/mol:	-13.7
Dipole, Da:	2.33
IP(EA), eV:	-8.78(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate

Drug info:

PubChemData

Smile

CSCC1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=CN2

DOS

IR

Vibrations