Geometry & MOs

Info

ID:

321876

PubChem CID:

126667144

Reduced:

F2O4N6C19H22 (1)

Stoich.:

A2B4C6D19E22 (1)

Weight, g/mol:

478.133173

ΔHf, kcal/mol:

-167.89

Dipole, Da:

4.89

IP(EA), eV:

 -9.12(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4S)-2-(3-chloro-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

CN(CC1=CC(=CCC1F)F)C(=O)C2=C3C(=NN2)N=CN=C3N[C@@H]4COC[C@H]([C@H]4O)O

DOS

IR

Vibrations