Geometry & MOs

Info

ID:

233358

PubChem CID:

89852885

Reduced:

ClN6C22H27 (1)

Stoich.:

AB6C22D27 (1)

Weight, g/mol:

616.225717

ΔHf, kcal/mol:

56.83

Dipole, Da:

1.62

IP(EA), eV:

 -8.57(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)pyrazol-1-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC2=NC=C(C(=N2)N[C@@H]3C[C@H]4CCCN4C(C3)(C)C)Cl)C#N

DOS

IR

Vibrations