Geometry & MOs

Info

ID:

444247

PubChem CID:

135261849

Reduced:

N3O6C52H53 (1)

Stoich.:

A3B6C52D53 (1)

Weight, g/mol:

493.202637

ΔHf, kcal/mol:

-123.65

Dipole, Da:

4.71

IP(EA), eV:

 -8.43(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-fluoro-5-[(2Z)-2-(5-pyrimidin-5-yl-1,2-dihydropyrazolo[3,4-b]pyridin-3-ylidene)indol-4-yl]phenoxy]-N,N-dimethylethanamine

Drug info:

PubChemData

Smile

C1CC2=C(C=CC(=C2)OCC3=CC=CC=C3)[C@H]([C@H]1C4=CC=CC=C4)C5=CC=C(C=C5)OCCCN6CCC(CC6)C7=CC(=CC=C7)OC8=CC(=O)N(C8)C9CCC(=O)NC9=O

DOS

IR

Vibrations