Geometry & MOs

Info

ID:

165884

PubChem CID:

74609222

Reduced:

O3N4C21H27 (1)

Stoich.:

A3B4C21D27 (1)

Weight, g/mol:

445.14199

ΔHf, kcal/mol:

-71.75

Dipole, Da:

1.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.959486

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxo-1,3-diazinane-5-carbonitrile

Drug info:

PubChemData

Smile

C1CCN(C1)C2=[NH+]C=C(C=C2)CNC(=O)C3CCCN(C3)C(=O)C4=CC=CO4

DOS

IR

Vibrations