Geometry & MOs

Info

ID:	38712
PubChem CID:	8137802
Reduced:	ClN2O3H13C14 (1)
Stoich.:	AB2C3D13E14 (1)
Weight, g/mol:	414.107185
ΔH_f, kcal/mol:	-66.87
Dipole, Da:	2.45
IP(EA), eV:	-9.68(-1.39)
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] 3-phenylsulfanylpropanoate

Drug info:

PubChemData

Smile

C1CC1NC(=O)CNC(=O)C2=CC3=C(O2)C=CC(=C3)Cl

DOS

IR

Vibrations