Geometry & MOs

Info

ID:

227323

PubChem CID:

87561241

Reduced:

ClPNa2S2N5O5H21C25 (1)

Stoich.:

ABC2D2E5F5G21H25 (1)

Weight, g/mol:

381.114713

ΔHf, kcal/mol:

-265.92

Dipole, Da:

5.56

IP(EA), eV:

 -7.22(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(3E)-3-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-5-sulfanylidene-1,2,4-triazolidin-4-yl]-1,3-dihydroinden-2-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2[N-]C(=CS2)CSC3C(=C(C(=C=[N-])C(=N3)N)C4=CC=C(C=C4)OCCOP(=O)(O)O)C#N)Cl.[Na+].[Na+]

DOS

IR

Vibrations