Geometry & MOs

Info

ID:

135532

PubChem CID:

51888427

Reduced:

F2N2O2H5C9 (1)

Stoich.:

A2B2C2D5E9 (1)

Weight, g/mol:

241.072551

ΔHf, kcal/mol:

-69.52

Dipole, Da:

2.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.091292

Charge, e:

 -1

Chem-info

IUPAC name:

2-(1-methylpyrazol-4-yl)-3H-benzimidazole-5-carboxylate

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1C(=O)[O-])NC(=N2)C(F)F

DOS

IR

Vibrations