Geometry & MOs

Info

ID:

442793

PubChem CID:

135256271

Reduced:

BrClFN4O5H31C33 (1)

Stoich.:

ABCD4E5F31G33 (1)

Weight, g/mol:

537.223686

ΔHf, kcal/mol:

-184.19

Dipole, Da:

5.25

IP(EA), eV:

 -8.86(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](C2=NC3=C(C(=C2)C4=C(C=C(C=C4)NC(=O)OC)NC1=O)OCC3)N5CCC(=CC5=O)C6=C(C=CC(=C6F)Cl)Br

DOS

IR

Vibrations