Geometry & MOs

Info

ID:

321729

PubChem CID:

126666898

Reduced:

FO4N6C19H23 (1)

Stoich.:

AB4C6D19E23 (1)

Weight, g/mol:

426.158245

ΔHf, kcal/mol:

-118.72

Dipole, Da:

8.64

IP(EA), eV:

 -9.16(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1CC=C(C=C1CNC(=O)C2=C3C(=NN2)N=CN=C3N[C@@H]4COCC[C@H]4O)F

DOS

IR

Vibrations