Geometry & MOs

Info

ID:

442763

PubChem CID:

135256108

Reduced:

O2N8C27H28 (1)

Stoich.:

A2B8C27D28 (1)

Weight, g/mol:

536.228437

ΔHf, kcal/mol:

79.72

Dipole, Da:

9.4

IP(EA), eV:

 -9.03(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4)C#N)N[C@@H]5CCC[C@H]5O)OC

DOS

IR

Vibrations