Geometry & MOs

Info

ID:

321728

PubChem CID:

126666897

Reduced:

O2F3N6C18H23 (1)

Stoich.:

A2B3C6D18E23 (1)

Weight, g/mol:

418.176481

ΔHf, kcal/mol:

-156.77

Dipole, Da:

3.39

IP(EA), eV:

 -9.27(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)methyl]-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

C1C[C@@H]([C@H]([C@@H]1NC2C3C(=NNC3=NC=N2)C(=O)NCC4CC(=CCC4F)F)O)F

DOS

IR

Vibrations