Geometry & MOs

Info

ID:

225656

PubChem CID:

87225329

Reduced:

SP2N6O11C28H34 (1)

Stoich.:

AB2C6D11E28F34 (1)

Weight, g/mol:

622.184583

ΔHf, kcal/mol:

-488.96

Dipole, Da:

8.71

IP(EA), eV:

 -8.68(-1.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(2-hydroxy-5-sulfamoylphenyl)-4-oxocyclohexa-1,5-dien-1-yl]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C1=C/C(=C\2/NC3=C(N2)C=C(C=C3)C(=N)N)/C(=O)C(=C1)C4=C(C=CC(=C4)S(=O)(=O)N)O)C(=O)N(CCP(=O)(O)O)CCP(=O)(O)O

DOS

IR

Vibrations