Geometry & MOs

Info

ID:

321826

PubChem CID:

126667027

Reduced:

F2O3N6C18H18 (1)

Stoich.:

A2B3C6D18E18 (1)

Weight, g/mol:

434.126944

ΔHf, kcal/mol:

-128.57

Dipole, Da:

7.6

IP(EA), eV:

 -9.1(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2-chloro-5-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

C1[C@H](C[C@H]([C@@H]1NC2=NC=NC3=NNC(=C32)C(=O)NCC4=C(C=CC(=C4)F)F)O)O

DOS

IR

Vibrations