Geometry & MOs

Info

ID:	173673
PubChem CID:	75668004
Reduced:	N4O5C24H29 (1)
Stoich.:	A4B5C24D29 (1)
Weight, g/mol:	409.21139
ΔH_f, kcal/mol:	-100.63
Dipole, Da:	3.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768298
Charge, e:	0

Chem-info

IUPAC name:

3-(3,5-dimethylpyrazolidine-4-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-phenyl-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)C(=C2C(N(C(=O)C2=O)CCN3CCOCC3)C4=CC(=CC=C4)OC)[O-]

DOS

IR

Vibrations