Geometry & MOs

Info

ID:

438228

PubChem CID:

135227922

Reduced:

SN2O16H46C49 (1)

Stoich.:

AB2C16D46E49 (1)

Weight, g/mol:

399.160772

ΔHf, kcal/mol:

-478.53

Dipole, Da:

6.73

IP(EA), eV:

 -8.96(-1.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-(3,5-dimethyltriazol-4-yl)-1-(dipyridin-2-ylmethyl)-4-fluorobenzimidazole

Drug info:

PubChemData

Smile

CCC(=O)OCOC1=CC=C(C=C1)OC(=O)C2CCC(CC2)C(=O)OC3=C4C(=C(C=C3)OC(=O)C5CCC(CC5)C(=O)OC6=CC=C(C=C6)OCOC(=O)C=C)SC(=N4)C7=CC=C(C=C7)[N+](=O)[O-]

DOS

IR

Vibrations