Geometry & MOs

Info

ID:	39299
PubChem CID:	8140124
Reduced:	BrN2O2C20H26 (1)
Stoich.:	AB2C2D20E26 (1)
Weight, g/mol:	414.124943
ΔH_f, kcal/mol:	-26.79
Dipole, Da:	4.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.994731
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate

Drug info:

PubChemData

Smile

C[NH+](C)CC1=CC=CC=C1CNC(=O)CCCOC2=CC=C(C=C2)Br

DOS

IR

Vibrations