Geometry & MOs

Info

ID:

225718

PubChem CID:

87225391

Reduced:

BrCl2N2O2F3H16C21 (1)

Stoich.:

AB2C2D2E3F16G21 (1)

Weight, g/mol:

682.101201

ΔHf, kcal/mol:

-152.77

Dipole, Da:

5.39

IP(EA), eV:

 -9.82(-1.1)

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-diene-1-carbonyl]-(2-phosphonoethyl)amino]ethylphosphonic acid

Drug info:

PubChemData

Smile

C1CC1C(=O)NCC2=C(C=C(C=C2)C3=NOC(C3)(C4=CC(=CC(=C4)Cl)Cl)C(F)(F)F)Br

DOS

IR

Vibrations