Geometry & MOs

Info

ID:	41119
PubChem CID:	8145283
Reduced:	N3O3C21H29 (1)
Stoich.:	A3B3C21D29 (1)
Weight, g/mol:	314.126657
ΔH_f, kcal/mol:	-110.72
Dipole, Da:	1.95
IP(EA), eV:	-8.19(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CCN(CC2)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O

DOS

IR

Vibrations