Geometry & MOs

Info

ID:	41113
PubChem CID:	8145275
Reduced:	SO2N5C20H23 (1)
Stoich.:	AB2C5D20E23 (1)
Weight, g/mol:	314.126657
ΔH_f, kcal/mol:	41.75
Dipole, Da:	3.33
IP(EA), eV:	-8.23(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CCN(CC2)CN3C(=S)OC(=N3)C4=CN=CC=C4

DOS

IR

Vibrations