Geometry & MOs

Info

ID:

318399

PubChem CID:

126651116

Reduced:

ClN3F4O6H28C29 (1)

Stoich.:

AB3C4D6E28F29 (1)

Weight, g/mol:

774.203671

ΔHf, kcal/mol:

-410.35

Dipole, Da:

10.61

IP(EA), eV:

 -8.91(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-tert-butyl-2-chloro-5-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile;2-chloro-5-(5-cyclopropyloxy-2-fluorophenyl)-4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)benzonitrile

Drug info:

PubChemData

Smile

COC1=CNC(=O)C(=C1C2=C(C=CC(=C2)Cl)OCC(F)(F)F)C(C[C@H]3CCCCO3)C(=O)NC4=CC(=C(C=C4)C(=O)N)F

DOS

IR

Vibrations