Geometry & MOs

Info

ID:

321821

PubChem CID:

126667019

Reduced:

FO3N7H20C21 (1)

Stoich.:

AB3C7D20E21 (1)

Weight, g/mol:

433.223766

ΔHf, kcal/mol:

-18.34

Dipole, Da:

8.06

IP(EA), eV:

 -9.13(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(6-amino-3-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-N-methyl-2,3,3a,4-tetrahydro-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]4[C@H]5C[C@H]5[C@H]([C@H]4O)O

DOS

IR

Vibrations