Geometry & MOs

Info

ID:

44834

PubChem CID:

10506099

Reduced:

O5N6C27H30 (1)

Stoich.:

A5B6C27D30 (1)

Weight, g/mol:

518.130714

ΔHf, kcal/mol:

-149.7

Dipole, Da:

8.73

IP(EA), eV:

 -8.66(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(4-methylphenoxy)methyl]-3-[2-[6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Drug info:

PubChemData

Smile

CC(=O)N[C@@H](CC1=C(NC2=CC=CC=C21)C3=C(C4=CC=CC=C4N3)C[C@@H](C(=O)OC)NC(=O)C)C(=O)NN

DOS

IR

Vibrations