Geometry & MOs

Info

ID:	39082
PubChem CID:	8139661
Reduced:	N2O2C20H25 (1)
Stoich.:	A2B2C20D25 (1)
Weight, g/mol:	418.075406
ΔH_f, kcal/mol:	-4.91
Dipole, Da:	4.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.003572
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[NH+](C)CC1=CC=CC=C1CNC(=O)/C=C/C2=CC=C(C=C2)OC

DOS

IR

Vibrations