Geometry & MOs

Info

ID:

231087

PubChem CID:

87572600

Reduced:

F3N7O10C48H60 (1)

Stoich.:

A3B7C10D48E60 (1)

Weight, g/mol:

548.179962

ΔHf, kcal/mol:

-551.83

Dipole, Da:

9.16

IP(EA), eV:

 -8.44(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(2-chloropyridin-4-yl)-6-[[4-[(2-cyanoacetyl)amino]cyclohexyl]amino]-8-[(5-methyl-1,2-oxazol-3-yl)amino]imidazo[1,2-b]pyridazine-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)([C@@H](C(=O)N1CCC[C@H]1C(=O)NC2=CC=C(C=C2)[C@H]3CC[C@@H](N3C4=CC=C(C=C4)C(F)(F)F)C5=CC=C(C=C5)NC(=O)C6CCCN6C(=O)[C@H](C(C)(C)OC)NC(=O)OC)NC(=O)O)OC

DOS

IR

Vibrations