Geometry & MOs

Info

ID:	37447
PubChem CID:	8021144
Reduced:	ClN3O4H16C20 (1)
Stoich.:	AB3C4D16E20 (1)
Weight, g/mol:	378.134635
ΔH_f, kcal/mol:	-70.74
Dipole, Da:	3.26
IP(EA), eV:	-9.29(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)OCC(=O)OCC2=NC3=CC=CC=C3C(=O)N2CC#N

DOS

IR

Vibrations