Geometry & MOs

Info

ID:

321702

PubChem CID:

126666823

Reduced:

FO3N7H18C20 (1)

Stoich.:

AB3C7D18E20 (1)

Weight, g/mol:

420.167666

ΔHf, kcal/mol:

-16.59

Dipole, Da:

8.73

IP(EA), eV:

 -9.1(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations