Geometry & MOs

Info

ID:

321879

PubChem CID:

126667162

Reduced:

F2O4N7H21C23 (1)

Stoich.:

A2B4C7D21E23 (1)

Weight, g/mol:

469.167394

ΔHf, kcal/mol:

-30.57

Dipole, Da:

8.54

IP(EA), eV:

 -8.76(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5R)-5-(2,5-difluorophenyl)-1-[4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=C(C=C(C(=C2)OC(F)F)NC3=NC=CC(=N3)C4=NOC5=CC=CC=C54)[N+](=O)[O-]

DOS

IR

Vibrations