Geometry & MOs

Info

ID:

40520

PubChem CID:

8144265

Reduced:

SN3O3H18C22 (1)

Stoich.:

AB3C3D18E22 (1)

Weight, g/mol:

385.223966

ΔHf, kcal/mol:

32.07

Dipole, Da:

7.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.800979

Charge, e:

 1

Chem-info

IUPAC name:

1-[(1S,2S)-2-methylcyclohexyl]-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@H](C2=CC=CO2)[NH2+]CC3=NC4=C(C(=CS4)C5=CC=CO5)C(=O)N3

DOS

IR

Vibrations