Geometry & MOs

Info

ID:	133794
PubChem CID:	51589807
Reduced:	ON4C22H31 (1)
Stoich.:	AB4C22D31 (1)
Weight, g/mol:	492.209873
ΔH_f, kcal/mol:	11.98
Dipole, Da:	3.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.827721
Charge, e:	1

Chem-info

IUPAC name:

(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N3CCN([C@@H]4C3=C2CCC4)C(=O)CN5CC[NH+](CC5)C

DOS

IR

Vibrations