Geometry & MOs

Info

ID:	134449
PubChem CID:	51698502
Reduced:	OSN5C21H30 (1)
Stoich.:	ABC5D21E30 (1)
Weight, g/mol:	318.097762
ΔH_f, kcal/mol:	31.33
Dipole, Da:	17.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.916202
Charge, e:	-1

Chem-info

IUPAC name:

2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2=NC3=CC=CC=C3N=C2SCC(=O)N4CCCCCC4

DOS

IR

Vibrations