Geometry & MOs

Info

ID:	63914
PubChem CID:	26759466
Reduced:	NO5C22H25 (1)
Stoich.:	AB5C22D25 (1)
Weight, g/mol:	402.098249
ΔH_f, kcal/mol:	-178.67
Dipole, Da:	5.26
IP(EA), eV:	-8.53(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC2=C(CCC2)C=C1)OC(=O)CC3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations