Geometry & MOs

Info

ID:	134541
PubChem CID:	51712122
Reduced:	NC9H19 (1)
Stoich.:	AB9C19 (1)
Weight, g/mol:	400.118985
ΔH_f, kcal/mol:	-33.29
Dipole, Da:	1.55
IP(EA), eV:	-8.75(3.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@H]([C@@H]1C)NC

DOS

IR

Vibrations