Geometry & MOs

Info

ID:

321820

PubChem CID:

126667018

Reduced:

ClFO3N7C18H19 (1)

Stoich.:

ABC3D7E18F19 (1)

Weight, g/mol:

437.161166

ΔHf, kcal/mol:

-64.62

Dipole, Da:

5.8

IP(EA), eV:

 -9.38(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2-cyano-5-fluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations