Geometry & MOs

Info

ID:

179930

PubChem CID:

76557830

Reduced:

O3N8C26H31 (1)

Stoich.:

A3B8C26D31 (1)

Weight, g/mol:

519.300954

ΔHf, kcal/mol:

-4.02

Dipole, Da:

5.33

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.845936

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[2-(2,6-dimethylphenyl)-5-[(3-ethyl-6-fluoro-2-methylphenoxy)methyl]-6-methylpyrimidin-4-yl]-2-methylpiperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

CC#CCN1C2C(=NC1=[N+]3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5N(C(=O)C4)C)C

DOS

IR

Vibrations