Geometry & MOs

Info

ID:

442746

PubChem CID:

135256084

Reduced:

O2N9C27H31 (1)

Stoich.:

A2B9C27D31 (1)

Weight, g/mol:

508.233522

ΔHf, kcal/mol:

57.27

Dipole, Da:

4.86

IP(EA), eV:

 -8.76(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[6-[1-[[6-(1-hydroxycyclopentyl)pyridin-2-yl]methyl]triazol-4-yl]-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CC(C1=CC=CC(=N1)CN(/C=C(/C2=NC(=NC(=C2)C3=CC=CC(=C3)C#N)N)\N)N)N4CCC(CC4)C(=O)O

DOS

IR

Vibrations