Geometry & MOs

Info

ID:

436550

PubChem CID:

135205269

Reduced:

FO2N8C25H29 (1)

Stoich.:

AB2C8D25E29 (1)

Weight, g/mol:

540.264902

ΔHf, kcal/mol:

5.94

Dipole, Da:

6.67

IP(EA), eV:

 -8.41(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-[[4-[4-[(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbaldehyde

Drug info:

PubChemData

Smile

CC(C1=C(C=C(C=C1)C2=C3C(=NC=C2)NN=C3N[C@@H]4CCNC4)F)NC(=O)C5=NOC(=N5)C(C)(C)C

DOS

IR

Vibrations