Geometry & MOs

Info

ID:

321745

PubChem CID:

126666923

Reduced:

F2O2N6C19H20 (1)

Stoich.:

A2B2C6D19E20 (1)

Weight, g/mol:

496.184601

ΔHf, kcal/mol:

-84.16

Dipole, Da:

7.06

IP(EA), eV:

 -8.99(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(1R,2S,3R)-2,3-dihydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-4-fluoro-2-(2,3,5-trifluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CN(CC1=C(C=CC(=C1)F)F)C(=O)C2=C3C(=NN2)N=CN=C3N[C@@H]4CCC[C@H]4O

DOS

IR

Vibrations