Geometry & MOs

Info

ID:

440495

PubChem CID:

135230481

Reduced:

OS3N23H35C48 (1)

Stoich.:

AB3C23D35E48 (1)

Weight, g/mol:

699.180793

ΔHf, kcal/mol:

553.81

Dipole, Da:

9.62

IP(EA), eV:

 -8.85(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[1-(1-methyltetrazol-5-yl)-5-[[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]pyridin-3-yl]oxymethyl]benzimidazol-2-yl]sulfanylmethyl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CN1C(=NN=N1)N2C3=C(C=C(C=C3)C4=NC(=C(C=C4)OC)CSC5=NC6=C(N5C7=NN=NN7C)C=C(C=C6)C8=CC(=CC(=N8)CSC9=NC1=CC=CC=C1N9C1=NN=NN1C)C#N)N=C2SCC1=NC(=CC=C1)C#N

DOS

IR

Vibrations