Geometry & MOs

Info

ID:	85974
PubChem CID:	49880735
Reduced:	SO3N7H19C23 (1)
Stoich.:	AB3C7D19E23 (1)
Weight, g/mol:	501.092932
ΔH_f, kcal/mol:	74.5
Dipole, Da:	8.08
IP(EA), eV:	-9.09(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,3-benzothiazol-2-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CN1C(=C(C=N1)C#N)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations