Geometry & MOs

Info

ID:

308999

PubChem CID:

126533865

Reduced:

N3O11C20H26 (1)

Stoich.:

A3B11C20D26 (1)

Weight, g/mol:

460.187241

ΔHf, kcal/mol:

-391.56

Dipole, Da:

3.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.846713

Charge, e:

 0

Chem-info

IUPAC name:

1-[6-[(3E)-3-(4-pyridin-4-ylpyrrolo[2,3-c]pyridin-2-ylidene)-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine

Drug info:

PubChemData

Smile

C1=CC(=CC=C1COC(=O)NC(CCC(=O)C=[N+]=N)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

DOS

IR

Vibrations