Geometry & MOs

Info

ID:

321796

PubChem CID:

126666989

Reduced:

ClNF3C29H41 (1)

Stoich.:

ABC3D29E41 (1)

Weight, g/mol:

453.172479

ΔHf, kcal/mol:

-159.86

Dipole, Da:

2.1

IP(EA), eV:

 -8.88(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-fluoro-5-[(2R,4S)-4-fluoro-1-[4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carbonyl]pyrrolidin-2-yl]benzonitrile

Drug info:

PubChemData

Smile

CCCCCCCC(C(=C)C)N(C)/C=C(/CC)\C(=C/C=C)\C1=C(C=CC(=C1)Cl)CCC(F)(F)F

DOS

IR

Vibrations