Geometry & MOs

Info

ID:

225704

PubChem CID:

87225377

Reduced:

ClO3N7H22C24 (1)

Stoich.:

AB3C7D22E24 (1)

Weight, g/mol:

455.170588

ΔHf, kcal/mol:

-38.72

Dipole, Da:

8.5

IP(EA), eV:

 -8.6(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[(5Z)-5-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-3-(cyanomethyl)-6-oxocyclohexa-1,3-dien-1-yl]-4-hydroxyphenyl]methylurea

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1CNC(=O)N)C2=CC(=C/C(=C/3\NC4=C(N3)C=C(C=C4)C(=N)N)/C2=O)CC#N)O.Cl

DOS

IR

Vibrations