Geometry & MOs

Info

ID:	38486
PubChem CID:	8136887
Reduced:	ClN3O3C18H24 (1)
Stoich.:	AB3C3D18E24 (1)
Weight, g/mol:	413.104542
ΔH_f, kcal/mol:	-120.79
Dipole, Da:	6.66
IP(EA), eV:	-9.63(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)NCC(=O)NC1CC1)NC(=O)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations