Geometry & MOs

Info

ID:	166785
PubChem CID:	74733684
Reduced:	FSO2N4C25H30 (1)
Stoich.:	ABC2D4E25F30 (1)
Weight, g/mol:	481.213875
ΔH_f, kcal/mol:	-47.47
Dipole, Da:	4.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759467
Charge, e:	1

Chem-info

IUPAC name:

diethyl-[3-[2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl]azanium

Drug info:

PubChemData

Smile

CC(C(=O)NC1=C(C2=C(S1)CCCCC2)C#N)[NH+]3CCN(CC3)C4=C(C=C(C=C4)C(=O)C)F

DOS

IR

Vibrations