Geometry & MOs

Info

ID:	436531
PubChem CID:	135204999
Reduced:	N3O6C25H25 (1)
Stoich.:	A3B6C25D25 (1)
Weight, g/mol:	552.228517
ΔH_f, kcal/mol:	-176.68
Dipole, Da:	11.06
IP(EA), eV:	-8.91(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate

Drug info:

PubChemData

Smile

CCCCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=CC6=C(C(=C51)N)OCO6

DOS

IR

Vibrations