Geometry & MOs

Info

ID:

231286

PubChem CID:

87573369

Reduced:

F2O2N6C25H29 (1)

Stoich.:

A2B2C6D25E29 (1)

Weight, g/mol:

551.252399

ΔHf, kcal/mol:

-81.03

Dipole, Da:

12.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.895191

Charge, e:

 0

Chem-info

IUPAC name:

6-[[4-[[(1S,3R)-3-aminocyclopentanecarbonyl]amino]cyclohexyl]amino]-N-(2-chloropyridin-4-yl)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C2=C(C=C(C=C2F)F)N=C1[N+]3(CCC[C@@H]3C(=O)N)C)NC4=CC(=CN=C4)N5CCOCC5

DOS

IR

Vibrations