Geometry & MOs

Info

ID:	83281
PubChem CID:	49857395
Reduced:	SO2N6H18C21 (1)
Stoich.:	AB2C6D18E21 (1)
Weight, g/mol:	444.136845
ΔH_f, kcal/mol:	84.47
Dipole, Da:	7.38
IP(EA), eV:	-8.67(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[10-(6-pyridin-3-ylpyridin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,6,8,10-pentaen-7-yl]thiane 1,1-dioxide

Drug info:

PubChemData

Smile

C1CS(=O)(=O)CCN1C2=C3C=CN=C3N4C(=N2)C(=CN4)C5=CC6=CC=CC=C6N=C5

DOS

IR

Vibrations