Geometry & MOs

Info

ID:

149324

PubChem CID:

53788996

Reduced:

SN6O9C39H44 (1)

Stoich.:

AB6C9D39E44 (1)

Weight, g/mol:

445.075758

ΔHf, kcal/mol:

-235.92

Dipole, Da:

3.53

IP(EA), eV:

 -8.6(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N'-[2-[(3-chloropyridin-2-yl)methylsulfanyl]ethyl]-2-nitro-N-[2-[(5-oxo-1,2-dihydrotriazol-4-yl)methylsulfanyl]ethyl]ethanimidamide

Drug info:

PubChemData

Smile

CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3OC)S(=O)(=O)N4CCC[C@H]4C(=O)N5CCN(CC5)C(=O)C6=CC=C(C=C6)C(=NOC(=O)C)N)OC)C

DOS

IR

Vibrations