Geometry & MOs

Info

ID:

85093

PubChem CID:

49871701

Reduced:

N2P2Na3C15O18H19 (1)

Stoich.:

A2B2C3D15E18F19 (1)

Weight, g/mol:

405.170194

ΔHf, kcal/mol:

-1109.6

Dipole, Da:

23.07

IP(EA), eV:

 -8.86(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2Z)-4-(4-methylimidazol-1-yl)-2-[5-(4-methylpyridin-3-yl)-1,2-dihydroindazol-3-ylidene]benzimidazole

Drug info:

PubChemData

Smile

C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O)O.[Na+].[Na+].[Na+]

DOS

IR

Vibrations