Geometry & MOs

Info

ID:

225696

PubChem CID:

87225369

Reduced:

S2O3C28H57 (2)

Stoich.:

A2B3C28D57 (2)

Weight, g/mol:

537.143053

ΔHf, kcal/mol:

-498.64

Dipole, Da:

6.09

IP(EA), eV:

 -8.72(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-N-(3-amino-3-oxopropyl)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(2-hydroxy-5-sulfamoylphenyl)-4-oxocyclohexa-1,5-diene-1-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCSC(C(C(=O)O)(SCCCCCCCCCCCC)SCCCCCCCCCCCC)SCCCCCCCCCCCC.C(C(CO)(CO)CO)O

DOS

IR

Vibrations