Geometry & MOs

Info

ID:

443933

PubChem CID:

135260599

Reduced:

FO2N8H25C26 (1)

Stoich.:

AB2C8D25E26 (1)

Weight, g/mol:

538.244087

ΔHf, kcal/mol:

32.52

Dipole, Da:

7.29

IP(EA), eV:

 -9.37(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[1-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]ethyl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

CCC(C)(CC(=O)OC)C1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4F)C#N)N

DOS

IR

Vibrations