Geometry & MOs

Info

ID:	134542
PubChem CID:	51712404
Reduced:	ClN2O4C21H21 (1)
Stoich.:	AB2C4D21E21 (1)
Weight, g/mol:	400.118985
ΔH_f, kcal/mol:	-105.36
Dipole, Da:	7.18
IP(EA), eV:	-9.12(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (2R)-2-(4-chloro-2-methylphenoxy)propanoate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)O[C@@H](C)C(=O)OCC(=O)N(CCC#N)C2=CC=CC=C2

DOS

IR

Vibrations