Geometry & MOs

Info

ID:	32623
PubChem CID:	7846993
Reduced:	SN3O3H17C20 (1)
Stoich.:	AB3C3D17E20 (1)
Weight, g/mol:	379.099063
ΔH_f, kcal/mol:	-39.06
Dipole, Da:	8.01
IP(EA), eV:	-9.38(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=C(C=C1)C#N)OC(=O)CCC2=NC3=CC=CC=C3S2

DOS

IR

Vibrations