Geometry & MOs

Info

ID:

80204

PubChem CID:

49833521

Reduced:

S2O6N8C19H21 (1)

Stoich.:

A2B6C8D19E21 (1)

Weight, g/mol:

421.120861

ΔHf, kcal/mol:

-47.84

Dipole, Da:

8.64

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.759896

Charge, e:

 0

Chem-info

IUPAC name:

(1S,4R)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

Drug info:

PubChemData

Smile

CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5COCCN5N=C4)C(=O)O

DOS

IR

Vibrations