Geometry & MOs

Info

ID:

442764

PubChem CID:

135256109

Reduced:

O3N8H28C29 (1)

Stoich.:

A3B8C28D29 (1)

Weight, g/mol:

481.197471

ΔHf, kcal/mol:

44.78

Dipole, Da:

4.24

IP(EA), eV:

 -9.36(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations