Geometry & MOs

Info

ID:	132693
PubChem CID:	51402427
Reduced:	N2O4H19C21 (1)
Stoich.:	A2B4C19D21 (1)
Weight, g/mol:	395.128134
ΔH_f, kcal/mol:	-55.07
Dipole, Da:	1.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.812402
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(4-fluorophenyl)-3-(furan-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N=C2C(=C(C3=CC=CC=C3C2=O)[O-])N4CCOCC4

DOS

IR

Vibrations