Geometry & MOs

Info

ID:

442804

PubChem CID:

135256290

Reduced:

O3N9C30H31 (1)

Stoich.:

A3B9C30D31 (1)

Weight, g/mol:

565.254986

ΔHf, kcal/mol:

45.99

Dipole, Da:

13.34

IP(EA), eV:

 -9.05(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]piperidin-1-yl]acetic acid

Drug info:

PubChemData

Smile

C1COC[C@@H]1NC2=NC(=CC(=N2)C3=CN(N=N3)CC4=NC(=CC=C4)C5CCN(CC5)CC(=O)O)C6=CC=CC(=C6)C#N

DOS

IR

Vibrations