Geometry & MOs

Info

ID:	167147
PubChem CID:	74786767
Reduced:	N2S2O5C19H23 (1)
Stoich.:	A2B2C5D19E23 (1)
Weight, g/mol:	428.246178
ΔH_f, kcal/mol:	-137.14
Dipole, Da:	3.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.778120
Charge, e:	1

Chem-info

IUPAC name:

5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-1-ium-4-yl]-3-(2-methylpropyl)imidazolidine-2,4-dione

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)N2C3CS(=O)(=O)CC3SC2=NC(=O)CCC(=O)[O-]

DOS

IR

Vibrations