Geometry & MOs

Info

ID:	444413
PubChem CID:	135262333
Reduced:	ClSO3N6C27H29 (1)
Stoich.:	ABC3D6E27F29 (1)
Weight, g/mol:	516.19436
ΔH_f, kcal/mol:	0.51
Dipole, Da:	2.01
IP(EA), eV:	-8.69(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-N-(2-phenylmethoxypyridin-3-yl)-1,2,5-thiadiazol-3-amine

Drug info:

PubChemData

Smile

C1CN(CCN1CC2COC3=CC=CC=C3O2)C4=NSN=C4NC5=C(N=CC=C5)OCC6=CC=CC=C6.Cl

DOS

IR

Vibrations