Geometry & MOs

Info

ID:

442755

PubChem CID:

135256099

Reduced:

O2N8H26C27 (1)

Stoich.:

A2B8C26D27 (1)

Weight, g/mol:

523.244421

ΔHf, kcal/mol:

101.45

Dipole, Da:

13.16

IP(EA), eV:

 -9.58(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4)C#N)NC5(CC5)C(=O)O

DOS

IR

Vibrations