Geometry & MOs

Info

ID:

166923

PubChem CID:

74755411

Reduced:

O3N4H21C22 (1)

Stoich.:

A3B4C21D22 (1)

Weight, g/mol:

476.164402

ΔHf, kcal/mol:

1.37

Dipole, Da:

2.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.119087

Charge, e:

 1

Chem-info

IUPAC name:

1-(4-methoxyphenyl)-3-[4-[4-(thiophene-2-carbonyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

Drug info:

PubChemData

Smile

CC1=CC=C[NH+]2C1=NC(=CC2=O)CNC3=CC=CC=C3C(=O)NCC4=CC=CO4

DOS

IR

Vibrations