Geometry & MOs

Info

ID:

325553

PubChem CID:

126683935

Reduced:

O4N7C24H31 (1)

Stoich.:

A4B7C24D31 (1)

Weight, g/mol:

541.210738

ΔHf, kcal/mol:

-57.87

Dipole, Da:

8.32

IP(EA), eV:

 -8.98(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(1-bicyclo[1.1.1]pentanyl)-2-ethoxy-6-[4-[4-(methylsulfonylmethoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrimidine-4-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C1CC1)OC2=NC(=CC(=N2)N3CCC(CC3)C4=C5C(=CC=NC5=NN4)OC)C(=O)NCCO

DOS

IR

Vibrations