Geometry & MOs

Info

ID:

436545

PubChem CID:

135205152

Reduced:

FSO4N6C29H31 (1)

Stoich.:

ABC4D6E29F31 (1)

Weight, g/mol:

548.234745

ΔHf, kcal/mol:

-81.94

Dipole, Da:

4.32

IP(EA), eV:

 -8.2(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[4-[3-(3-acetamidopyrrolidin-1-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2C3=NC=CC(=C3C(=N2)NC4CCN(C4)C(=O)C=C)C5=CC(=C(C=C5)CNS(=O)(=O)C)F

DOS

IR

Vibrations