Geometry & MOs

Info

ID:

225690

PubChem CID:

87225363

Reduced:

SN7O8H25C26 (1)

Stoich.:

AB7C8D25E26 (1)

Weight, g/mol:

642.174412

ΔHf, kcal/mol:

-243.85

Dipole, Da:

8.08

IP(EA), eV:

 -8.8(-1.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(2-hydroxy-5-sulfamoylphenyl)-4-oxocyclohexa-1,5-dien-1-yl]-N-[(4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1C(=N)N)N/C(=C/3\C=C(C=C(C3=O)C4=C(C=CC(=C4)S(=O)(=O)N)O)CC(=O)N[C@@H](CC(=O)N)C(=O)O)/N2

DOS

IR

Vibrations