Geometry & MOs

Info

ID:	173407
PubChem CID:	75635931
Reduced:	OSN4C30H31 (1)
Stoich.:	ABC4D30E31 (1)
Weight, g/mol:	416.149798
ΔH_f, kcal/mol:	94.63
Dipole, Da:	13.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.873065
Charge, e:	-1

Chem-info

IUPAC name:

1-benzyl-2-(3-ethoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

C1C[NH+](CCC1N2C3=CC=CC=C3NC2=O)CCCC4(CC5=CC=CC=C5SC6=CC=CC=C64)C#N

DOS

IR

Vibrations