Geometry & MOs

Info

ID:	41124
PubChem CID:	8145295
Reduced:	N3O3C21H28 (1)
Stoich.:	A3B3C21D28 (1)
Weight, g/mol:	314.126657
ΔH_f, kcal/mol:	-63.42
Dipole, Da:	3.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757962
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2R,3R)-2-acetyl-4,4-dicyano-3-(4-methoxyphenyl)butanoate

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=O)[C@H]4CC=CC[C@@H]4C3=O

DOS

IR

Vibrations