Geometry & MOs

Info

ID:

321808

PubChem CID:

126667005

Reduced:

F2O3N6C19H20 (1)

Stoich.:

A2B3C6D19E20 (1)

Weight, g/mol:

422.187795

ΔHf, kcal/mol:

-125.77

Dipole, Da:

5.94

IP(EA), eV:

 -9.17(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2,5-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2,3-dihydro-1H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations