Geometry & MOs

Info

ID:

39963

PubChem CID:

8143286

Reduced:

NO2C17H28 (1)

Stoich.:

AB2C17D28 (1)

Weight, g/mol:

353.076888

ΔHf, kcal/mol:

-80.0

Dipole, Da:

1.5

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754803

Charge, e:

 0

Chem-info

IUPAC name:

3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[NH+]1C[C@@H](COC2=CC(=CC(=C2)C)C)O

DOS

IR

Vibrations