Geometry & MOs

Info

ID:

442794

PubChem CID:

135256272

Reduced:

O3N9H27C28 (1)

Stoich.:

A3B9C27D28 (1)

Weight, g/mol:

537.223686

ΔHf, kcal/mol:

54.71

Dipole, Da:

6.29

IP(EA), eV:

 -9.26(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

C1C[C@@H](N(C1)C2=CC=CC(=N2)CN3C=C(N=N3)C4=NC(=NC(=C4)C5=CC=CC(=C5)C#N)N[C@H]6CCOC6)C(=O)O

DOS

IR

Vibrations