Geometry & MOs

Info

ID:

225688

PubChem CID:

87225361

Reduced:

BO8C20H29 (1)

Stoich.:

AB8C20D29 (1)

Weight, g/mol:

631.12521

ΔHf, kcal/mol:

-393.7

Dipole, Da:

8.0

IP(EA), eV:

 -9.2(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-4-amino-2-[[2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(2-hydroxy-5-sulfamoylphenyl)-4-oxocyclohexa-1,5-dien-1-yl]acetyl]amino]-4-oxobutanoic acid;hydrochloride

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2OCOCCOC)C=O)CC(=O)OC

DOS

IR

Vibrations