Geometry & MOs

Info

ID:

225658

PubChem CID:

87225331

Reduced:

PSN6O8C23H23 (1)

Stoich.:

ABC6D8E23F23 (1)

Weight, g/mol:

538.127068

ΔHf, kcal/mol:

-287.58

Dipole, Da:

7.33

IP(EA), eV:

 -8.88(-1.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(2-hydroxy-5-sulfamoylphenyl)-4-oxocyclohexa-1,5-diene-1-carbonyl]amino]propanoic acid

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)C(=O)NCCP(=O)(O)O)/N2

DOS

IR

Vibrations